1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane

C54H60F6N8O9 — CID 157173552

IUPAC1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(N)cc1C(F)(F)F.CCC(=O)c1cc(Oc2ccc(N)cc2)ccn1.CCC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(N)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H19F3N4O3.C17H23F3N2O4.C14H14N2O2.CH4/c1-2-20(30)19-12-16(9-10-27-19)32-15-6-3-13(4-7-15)28-21(31)29-14-5-8-18(26)17(11-14)22(23,24)25;1-15(2,3)25-13(23)22(14(24)26-16(4,5)6)12-8-7-10(21)9-11(12)17(18,19)20;1-2-14(17)13-9-12(7-8-16-13)18-11-5-3-10(15)4-6-11;/h3-12H,2,26H2,1H3,(H2,28,29,31);7-9H,21H2,1-6H3;3-9H,2,15H2,1H3;1H4
InChIKeyANTDAPSPVRDELB-UHFFFAOYSA-N
MW1079.11 g/mol
LogP14.36
Rot. Bonds11

About 1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane

1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane (PubChem CID 157173552) has the molecular formula C54H60F6N8O9 and a molecular weight of 1079.11 g/mol. Its IUPAC name is 1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane.

Molecular Properties

Compound Name1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
PubChem CID157173552
Molecular FormulaC54H60F6N8O9
Molecular Weight1079.11 g/mol
Exact Mass1078.44
IUPAC Name1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
SMILESC.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(N)cc1C(F)(F)F.CCC(=O)c1cc(Oc2ccc(N)cc2)ccn1.CCC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(N)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H19F3N4O3.C17H23F3N2O4.C14H14N2O2.CH4/c1-2-20(30)19-12-16(9-10-27-19)32-15-6-3-13(4-7-15)28-21(31)29-14-5-8-18(26)17(11-14)22(23,24)25;1-15(2,3)25-13(23)22(14(24)26-16(4,5)6)12-8-7-10(21)9-11(12)17(18,19)20;1-2-14(17)13-9-12(7-8-16-13)18-11-5-3-10(15)4-6-11;/h3-12H,2,26H2,1H3,(H2,28,29,31);7-9H,21H2,1-6H3;3-9H,2,15H2,1H3;1H4
InChIKeyANTDAPSPVRDELB-UHFFFAOYSA-N
XLogP14.36
TPSA253.41 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.11
LogP ≤ 514.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea
CID 58263513
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 10311596
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluorophenoxy]-N,N-diethylpyridine-2-carboxamide
CID 123438277
4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]urea;4-(3-ethylphenoxy)aniline;methane
CID 158022297
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143453790
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
1-[4-[[2-[[(4-chlorobenzoyl)amino]carbamoyl]-4-pyridinyl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 86566353
N-methyl-4-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 142963034

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
The IUPAC name of 1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane (CID 157173552) is 1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane.
What is the SMILES notation for 1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
The canonical SMILES for 1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane is C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(N)cc1C(F)(F)F.CCC(=O)c1cc(Oc2ccc(N)cc2)ccn1.CCC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(N)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
The InChIKey is ANTDAPSPVRDELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3.C17H23F3N2O4.C14H14N2O2.CH4/c1-2-20(30)19-12-16(9-10-27-19)32-15-6-3-13(4-7-15)28-21(31)29-14-5-8-18(26)17(11-14)22(23,24)25;1-15(2,3)25-13(23)22(14(24)26-16(4,5)6)12-8-7-10(21)9-11(12)17(18,19)20;1-2-14(17)13-9-12(7-8-16-13)18-11-5-3-10(15)4-6-11;/h3-12H,2,26H2,1H3,(H2,28,29,31);7-9H,21H2,1-6H3;3-9H,2,15H2,1H3;1H4.
What are the key properties of 1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?
1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane has a molecular weight of 1079.11 g/mol, XLogP of 14.36, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane is sourced from PubChem (CID 157173552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).