cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

C27H32F3N3O3 — CID 118676128

IUPACcis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CCC(F)(F)F)C2CCCCC2)cc1
InChIInChI=1S/C27H32F3N3O3/c1-17-7-10-19(11-8-17)31-26(36)32-23-15-18(21-16-22(21)25(34)35)9-12-24(23)33(14-13-27(28,29)30)20-5-3-2-4-6-20/h7-12,15,20-22H,2-6,13-14,16H2,1H3,(H,34,35)(H2,31,32,36)/t21-,22-/m1/s1
InChIKeyCWOYNTMWOLBLLT-FGZHOGPDSA-N
MW503.57 g/mol
LogP6.92
Rot. Bonds8

About cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118676128) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID118676128
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Namecis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CCC(F)(F)F)C2CCCCC2)cc1
InChIInChI=1S/C27H32F3N3O3/c1-17-7-10-19(11-8-17)31-26(36)32-23-15-18(21-16-22(21)25(34)35)9-12-24(23)33(14-13-27(28,29)30)20-5-3-2-4-6-20/h7-12,15,20-22H,2-6,13-14,16H2,1H3,(H,34,35)(H2,31,32,36)/t21-,22-/m1/s1
InChIKeyCWOYNTMWOLBLLT-FGZHOGPDSA-N
XLogP6.92
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 163957994
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
2-[4-[bis(2-methylpropyl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid;cyclobutane
CID 144715869
2-[3-butyl-5-[(4-methylphenyl)carbamoylamino]-4-(4,4,4-trifluorobutoxy)phenyl]cyclopropane-1-carboxylic acid
CID 123345167
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676093
cis-(1R,2S)-2-[3-[(4-methylphenyl)carbamoylamino]-4-[(1R)-1-phenylpropoxy]phenyl]cyclopropane-1-carboxylic acid
CID 118676098
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
3-[4-[(1,1-dioxothian-4-yl)-ethylamino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
CID 122586496
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[3-(4-fluorophenyl)phenyl]carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 85472266
4-cyclopentyl-3-[4-[ethyl-(4-hydroxy-4-methylcyclohexyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-3-methylbutanoic acid
CID 130320606
cis-(1R,2S)-2-[4-[cyclohexyl(2-methylpropyl)amino]-2-fluoro-5-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676168

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 118676128) is cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is Cc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CCC(F)(F)F)C2CCCCC2)cc1.
What is the InChIKey of cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CWOYNTMWOLBLLT-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-17-7-10-19(11-8-17)31-26(36)32-23-15-18(21-16-22(21)25(34)35)9-12-24(23)33(14-13-27(28,29)30)20-5-3-2-4-6-20/h7-12,15,20-22H,2-6,13-14,16H2,1H3,(H,34,35)(H2,31,32,36)/t21-,22-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 503.57 g/mol, XLogP of 6.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-[cyclohexyl(3,3,3-trifluoropropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118676128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).