3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C37H35F2N3O4 — CID 23526613

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)NCc2ccccc2-c2ccccc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C37H35F2N3O4/c38-37(39,35(44)45)25-41-34(43)30-17-15-26(16-18-30)24-42(32-21-19-28(20-22-32)27-9-3-1-4-10-27)36(46)40-23-31-13-7-8-14-33(31)29-11-5-2-6-12-29/h2,5-9,11-22H,1,3-4,10,23-25H2,(H,40,46)(H,41,43)(H,44,45)
InChIKeyOVYFKHFQCXDDRH-UHFFFAOYSA-N
MW623.70 g/mol
LogP7.68
Rot. Bonds11

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 23526613) has the molecular formula C37H35F2N3O4 and a molecular weight of 623.70 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
PubChem CID23526613
Molecular FormulaC37H35F2N3O4
Molecular Weight623.70 g/mol
Exact Mass623.26
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)NCc2ccccc2-c2ccccc2)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C37H35F2N3O4/c38-37(39,35(44)45)25-41-34(43)30-17-15-26(16-18-30)24-42(32-21-19-28(20-22-32)27-9-3-1-4-10-27)36(46)40-23-31-13-7-8-14-33(31)29-11-5-2-6-12-29/h2,5-9,11-22H,1,3-4,10,23-25H2,(H,40,46)(H,41,43)(H,44,45)
InChIKeyOVYFKHFQCXDDRH-UHFFFAOYSA-N
XLogP7.68
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 67489166
3-[[4-[[N-[[4-amino-3-(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 67765451
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526617
3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311157
(2R)-3-[[4-[[4-cyclohexyl-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10258106
3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526560
[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[4-(cyclohexen-1-yl)-N-[(2-methylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]azanium
CID 142027566
3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526554
4-[[4-(cyclohexen-1-yl)-N-[(4-fluorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549877
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3-methylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid;methane
CID 161429632
3-[[4-[[N-[(3-bromophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
CID 10120867
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584917

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 23526613) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is O=C(NCC(F)(F)C(=O)O)c1ccc(CN(C(=O)NCc2ccccc2-c2ccccc2)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is OVYFKHFQCXDDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F2N3O4/c38-37(39,35(44)45)25-41-34(43)30-17-15-26(16-18-30)24-42(32-21-19-28(20-22-32)27-9-3-1-4-10-27)36(46)40-23-31-13-7-8-14-33(31)29-11-5-2-6-12-29/h2,5-9,11-22H,1,3-4,10,23-25H2,(H,40,46)(H,41,43)(H,44,45).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 623.70 g/mol, XLogP of 7.68, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[(2-phenylphenyl)methylcarbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23526613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).