1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C67H74F9N9O10 — CID 91361800

IUPAC1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC=CCN1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.COC(=O)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.COC(=O)N1CCCC(CNc2ccccc2)C1.O=C=Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O2.C22H24F3N3O4.C14H20N2O2.C8H4F3NO2/c1-2-14-28-15-6-7-18(16-28)17-29(20-8-4-3-5-9-20)22(30)27-19-10-12-21(13-11-19)31-23(24,25)26;1-31-21(30)27-13-5-6-16(14-27)15-28(18-7-3-2-4-8-18)20(29)26-17-9-11-19(12-10-17)32-22(23,24)25;1-18-14(17)16-9-5-6-12(11-16)10-15-13-7-3-2-4-8-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h2-5,8-13,18H,1,6-7,14-17H2,(H,27,30);2-4,7-12,16H,5-6,13-15H2,1H3,(H,26,29);2-4,7-8,12,15H,5-6,9-11H2,1H3;1-4H
InChIKeyPITHTRKSTOLFEC-UHFFFAOYSA-N
MW1336.36 g/mol
LogP15.75
Rot. Bonds17

About 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 91361800) has the molecular formula C67H74F9N9O10 and a molecular weight of 1336.36 g/mol. Its IUPAC name is 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID91361800
Molecular FormulaC67H74F9N9O10
Molecular Weight1336.36 g/mol
Exact Mass1335.54
IUPAC Name1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC=CCN1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.COC(=O)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.COC(=O)N1CCCC(CNc2ccccc2)C1.O=C=Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3N3O2.C22H24F3N3O4.C14H20N2O2.C8H4F3NO2/c1-2-14-28-15-6-7-18(16-28)17-29(20-8-4-3-5-9-20)22(30)27-19-10-12-21(13-11-19)31-23(24,25)26;1-31-21(30)27-13-5-6-16(14-27)15-28(18-7-3-2-4-8-18)20(29)26-17-9-11-19(12-10-17)32-22(23,24)25;1-18-14(17)16-9-5-6-12(11-16)10-15-13-7-3-2-4-8-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h2-5,8-13,18H,1,6-7,14-17H2,(H,27,30);2-4,7-12,16H,5-6,13-15H2,1H3,(H,26,29);2-4,7-8,12,15H,5-6,9-11H2,1H3;1-4H
InChIKeyPITHTRKSTOLFEC-UHFFFAOYSA-N
XLogP15.75
TPSA196.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.36
LogP ≤ 515.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea
CID 123704508
1-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 25388766
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-3-cyclohexyl-1-(4-methoxyphenyl)urea
CID 9959855
1-[3-(4-Benzylpiperidin-1-yl)propyl]-1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
CID 22676562
1-Benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
CID 22676636
1-[3-(4-Benzylpiperidin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
CID 22676669
methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate
CID 22893939
methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90907424
1-Isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate
CID 91597689
tert-butyl N-methyl-N-[3-[[6-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]carbamate
CID 134297524
tert-butyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate
CID 140428799
iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate
CID 142085424

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 91361800) is 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is C=CCN1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.COC(=O)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.COC(=O)N1CCCC(CNc2ccccc2)C1.O=C=Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is PITHTRKSTOLFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2.C22H24F3N3O4.C14H20N2O2.C8H4F3NO2/c1-2-14-28-15-6-7-18(16-28)17-29(20-8-4-3-5-9-20)22(30)27-19-10-12-21(13-11-19)31-23(24,25)26;1-31-21(30)27-13-5-6-16(14-27)15-28(18-7-3-2-4-8-18)20(29)26-17-9-11-19(12-10-17)32-22(23,24)25;1-18-14(17)16-9-5-6-12(11-16)10-15-13-7-3-2-4-8-13;9-8(10,11)14-7-3-1-6(2-4-7)12-5-13/h2-5,8-13,18H,1,6-7,14-17H2,(H,27,30);2-4,7-12,16H,5-6,13-15H2,1H3,(H,26,29);2-4,7-8,12,15H,5-6,9-11H2,1H3;1-4H.
What are the key properties of 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 1336.36 g/mol, XLogP of 15.75, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(trifluoromethoxy)benzene;methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 91361800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).