4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine

C93H83F33N18O4 — CID 159414673

IUPAC4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine
SMILESC.C.C.Fc1nc(F)c(F)c(F)c1F.NCc1ccccc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2CNc2c(F)c(F)nc(F)c2F)CC1.O=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[C-]#[N+]c1ccccc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.[C-]#[N+]c1ccccc1N1CCNCC1
InChIInChI=1S/C25H19F10N5O.C20H16F6N4O.C20H20F6N4O.C11H13N3.C9H3F6NO.C5F5N.3CH4/c26-18-20(19(27)22(29)38-21(18)28)36-12-13-3-1-2-4-17(13)39-5-7-40(8-6-39)23(41)37-16-10-14(24(30,31)32)9-15(11-16)25(33,34)35;1-27-16-4-2-3-5-17(16)29-6-8-30(9-7-29)18(31)28-15-11-13(19(21,22)23)10-14(12-15)20(24,25)26;21-19(22,23)14-9-15(20(24,25)26)11-16(10-14)28-18(31)30-7-5-29(6-8-30)17-4-2-1-3-13(17)12-27;1-12-10-4-2-3-5-11(10)14-8-6-13-7-9-14;10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17;6-1-2(7)4(9)11-5(10)3(1)8;;;/h1-4,9-11H,5-8,12H2,(H,36,38)(H,37,41);2-5,10-12H,6-9H2,(H,28,31);1-4,9-11H,5-8,12,27H2,(H,28,31);2-5,13H,6-9H2;1-3H;;3*1H4
InChIKeyLOZZFDQYLNOHSQ-UHFFFAOYSA-N
MW2143.74 g/mol
LogP25.83
Rot. Bonds12

About 4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine

4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine (PubChem CID 159414673) has the molecular formula C93H83F33N18O4 and a molecular weight of 2143.74 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine
PubChem CID159414673
Molecular FormulaC93H83F33N18O4
Molecular Weight2143.74 g/mol
Exact Mass2142.63
IUPAC Name4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine
SMILESC.C.C.Fc1nc(F)c(F)c(F)c1F.NCc1ccccc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2CNc2c(F)c(F)nc(F)c2F)CC1.O=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[C-]#[N+]c1ccccc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.[C-]#[N+]c1ccccc1N1CCNCC1
InChIInChI=1S/C25H19F10N5O.C20H16F6N4O.C20H20F6N4O.C11H13N3.C9H3F6NO.C5F5N.3CH4/c26-18-20(19(27)22(29)38-21(18)28)36-12-13-3-1-2-4-17(13)39-5-7-40(8-6-39)23(41)37-16-10-14(24(30,31)32)9-15(11-16)25(33,34)35;1-27-16-4-2-3-5-17(16)29-6-8-30(9-7-29)18(31)28-15-11-13(19(21,22)23)10-14(12-15)20(24,25)26;21-19(22,23)14-9-15(20(24,25)26)11-16(10-14)28-18(31)30-7-5-29(6-8-30)17-4-2-1-3-13(17)12-27;1-12-10-4-2-3-5-11(10)14-8-6-13-7-9-14;10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17;6-1-2(7)4(9)11-5(10)3(1)8;;;/h1-4,9-11H,5-8,12H2,(H,36,38)(H,37,41);2-5,10-12H,6-9H2,(H,28,31);1-4,9-11H,5-8,12,27H2,(H,28,31);2-5,13H,6-9H2;1-3H;;3*1H4
InChIKeyLOZZFDQYLNOHSQ-UHFFFAOYSA-N
XLogP25.83
TPSA223.99 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002143.74
LogP ≤ 525.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine with MolForge

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-cyanophenyl)piperazine-1-carboxamide
CID 3799231
4-(2-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113111996
3-[4-[2-(aminomethyl)phenyl]piperazin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]oxiran-2-amine
CID 147011747
(2-piperazin-1-ylphenyl)methanamine;hydrochloride
CID 174363608
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
CID 59013796
1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-4-ethylpiperazine-1-carboxamide;1-ethylpiperazine
CID 161431081
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723
N-[2-(aminomethyl)phenyl]piperazine-1-carboxamide
CID 174500073
1-fluoro-3-isocyanatobenzene;N-(3-fluorophenyl)-4-methylpiperazine-1-carboxamide;1-methylpiperazine
CID 158619249
N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122343039
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
CID 122336625

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine?
The IUPAC name of 4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine (CID 159414673) is 4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine is C.C.C.Fc1nc(F)c(F)c(F)c1F.NCc1ccccc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2CNc2c(F)c(F)nc(F)c2F)CC1.O=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[C-]#[N+]c1ccccc1N1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.[C-]#[N+]c1ccccc1N1CCNCC1.
What is the InChIKey of 4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine?
The InChIKey is LOZZFDQYLNOHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F10N5O.C20H16F6N4O.C20H20F6N4O.C11H13N3.C9H3F6NO.C5F5N.3CH4/c26-18-20(19(27)22(29)38-21(18)28)36-12-13-3-1-2-4-17(13)39-5-7-40(8-6-39)23(41)37-16-10-14(24(30,31)32)9-15(11-16)25(33,34)35;1-27-16-4-2-3-5-17(16)29-6-8-30(9-7-29)18(31)28-15-11-13(19(21,22)23)10-14(12-15)20(24,25)26;21-19(22,23)14-9-15(20(24,25)26)11-16(10-14)28-18(31)30-7-5-29(6-8-30)17-4-2-1-3-13(17)12-27;1-12-10-4-2-3-5-11(10)14-8-6-13-7-9-14;10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17;6-1-2(7)4(9)11-5(10)3(1)8;;;/h1-4,9-11H,5-8,12H2,(H,36,38)(H,37,41);2-5,10-12H,6-9H2,(H,28,31);1-4,9-11H,5-8,12,27H2,(H,28,31);2-5,13H,6-9H2;1-3H;;3*1H4.
What are the key properties of 4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine?
4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine has a molecular weight of 2143.74 g/mol, XLogP of 25.83, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)phenyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-isocyanophenyl)piperazine-1-carboxamide;N-[3,5-bis(trifluoromethyl)phenyl]-4-[2-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenyl]piperazine-1-carboxamide;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-(2-isocyanophenyl)piperazine;methane;2,3,4,5,6-pentafluoropyridine is sourced from PubChem (CID 159414673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).