1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid

C88H76F18N6O14 — CID 91285527

IUPAC1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid
SMILESC=C(O)c1ccc(CNC(=O)NC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.CC(C)C[C@@H](NC(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C(=O)O.O=C(NC1(C(=O)O)CC1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C32H26F6N2O4.C29H28F6N2O5.C27H22F6N2O5/c1-21(41)24-15-13-23(14-16-24)20-39-29(42)40-30(19-22-7-3-2-4-8-22,25-9-5-11-27(17-25)43-31(33,34)35)26-10-6-12-28(18-26)44-32(36,37)38;1-18(2)14-24(25(38)39)36-26(40)37-27(17-19-8-4-3-5-9-19,20-10-6-12-22(15-20)41-28(30,31)32)21-11-7-13-23(16-21)42-29(33,34)35;28-26(29,30)39-20-10-4-8-18(14-20)25(16-17-6-2-1-3-7-17,35-23(38)34-24(12-13-24)22(36)37)19-9-5-11-21(15-19)40-27(31,32)33/h2-18,41H,1,19-20H2,(H2,39,40,42);3-13,15-16,18,24H,14,17H2,1-2H3,(H,38,39)(H2,36,37,40);1-11,14-15H,12-13,16H2,(H,36,37)(H2,34,35,38)/t;24-;/m.1./s1
InChIKeyIIAZRDVTFPLHCD-UWDQMWJRSA-N
MW1783.57 g/mol
LogP20.65
Rot. Bonds30

About 1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid

1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid (PubChem CID 91285527) has the molecular formula C88H76F18N6O14 and a molecular weight of 1783.57 g/mol. Its IUPAC name is 1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid
PubChem CID91285527
Molecular FormulaC88H76F18N6O14
Molecular Weight1783.57 g/mol
Exact Mass1782.51
IUPAC Name1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid
SMILESC=C(O)c1ccc(CNC(=O)NC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.CC(C)C[C@@H](NC(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C(=O)O.O=C(NC1(C(=O)O)CC1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C32H26F6N2O4.C29H28F6N2O5.C27H22F6N2O5/c1-21(41)24-15-13-23(14-16-24)20-39-29(42)40-30(19-22-7-3-2-4-8-22,25-9-5-11-27(17-25)43-31(33,34)35)26-10-6-12-28(18-26)44-32(36,37)38;1-18(2)14-24(25(38)39)36-26(40)37-27(17-19-8-4-3-5-9-19,20-10-6-12-22(15-20)41-28(30,31)32)21-11-7-13-23(16-21)42-29(33,34)35;28-26(29,30)39-20-10-4-8-18(14-20)25(16-17-6-2-1-3-7-17,35-23(38)34-24(12-13-24)22(36)37)19-9-5-11-21(15-19)40-27(31,32)33/h2-18,41H,1,19-20H2,(H2,39,40,42);3-13,15-16,18,24H,14,17H2,1-2H3,(H,38,39)(H2,36,37,40);1-11,14-15H,12-13,16H2,(H,36,37)(H2,34,35,38)/t;24-;/m.1./s1
InChIKeyIIAZRDVTFPLHCD-UWDQMWJRSA-N
XLogP20.65
TPSA273.60 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001783.57
LogP ≤ 520.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate
CID 59458834
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate
CID 59541235
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 59459229
(2R)-2-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylpentanoic acid
CID 119364123
1-[1-(5-hydroxy-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylurea
CID 143473954
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 58898103
N-[1-[2-methyl-3-(trifluoromethoxy)phenyl]-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 140515186
4-chloro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 89266060
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 89265915

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid (CID 91285527) is 1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid is C=C(O)c1ccc(CNC(=O)NC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.CC(C)C[C@@H](NC(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C(=O)O.O=C(NC1(C(=O)O)CC1)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is IIAZRDVTFPLHCD-UWDQMWJRSA-N. The full InChI is InChI=1S/C32H26F6N2O4.C29H28F6N2O5.C27H22F6N2O5/c1-21(41)24-15-13-23(14-16-24)20-39-29(42)40-30(19-22-7-3-2-4-8-22,25-9-5-11-27(17-25)43-31(33,34)35)26-10-6-12-28(18-26)44-32(36,37)38;1-18(2)14-24(25(38)39)36-26(40)37-27(17-19-8-4-3-5-9-19,20-10-6-12-22(15-20)41-28(30,31)32)21-11-7-13-23(16-21)42-29(33,34)35;28-26(29,30)39-20-10-4-8-18(14-20)25(16-17-6-2-1-3-7-17,35-23(38)34-24(12-13-24)22(36)37)19-9-5-11-21(15-19)40-27(31,32)33/h2-18,41H,1,19-20H2,(H2,39,40,42);3-13,15-16,18,24H,14,17H2,1-2H3,(H,38,39)(H2,36,37,40);1-11,14-15H,12-13,16H2,(H,36,37)(H2,34,35,38)/t;24-;/m.1./s1.
What are the key properties of 1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid?
1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 1783.57 g/mol, XLogP of 20.65, 30 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 91285527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).