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

C28H34F3N3O3 — CID 117614157

IUPACcis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)[C@H]3C[C@H]3C(=O)O)N(CCCC(F)(F)F)C4CCCCC4
InChIInChI=1S/C28H34F3N3O3/c1-18-8-11-20(12-9-18)32-27(37)33-24-16-19(22-17-23(22)26(35)36)10-13-25(24)34(15-5-14-28(29,30)31)21-6-3-2-4-7-21/h8-13,16,21-23H,2-7,14-15,17H2,1H3,(H,35,36)(H2,32,33,37)/t22-,23-/m1/s1
InChIKeyULESQAOZXMDMEP-DHIUTWEWSA-N
MW517.60 g/mol
LogP6.30
Rot. Bonds9

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

(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 117614157) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.60 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID117614157
Molecular FormulaC28H34F3N3O3
Molecular Weight517.60 g/mol
Exact Mass517.26
IUPAC Namecis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)[C@H]3C[C@H]3C(=O)O)N(CCCC(F)(F)F)C4CCCCC4
InChIInChI=1S/C28H34F3N3O3/c1-18-8-11-20(12-9-18)32-27(37)33-24-16-19(22-17-23(22)26(35)36)10-13-25(24)34(15-5-14-28(29,30)31)21-6-3-2-4-7-21/h8-13,16,21-23H,2-7,14-15,17H2,1H3,(H,35,36)(H2,32,33,37)/t22-,23-/m1/s1
InChIKeyULESQAOZXMDMEP-DHIUTWEWSA-N
XLogP6.30
TPSA81.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity766

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 117614157) is cis-(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)[C@H]3C[C@H]3C(=O)O)N(CCCC(F)(F)F)C4CCCCC4.
What is the InChIKey of (1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ULESQAOZXMDMEP-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H34F3N3O3/c1-18-8-11-20(12-9-18)32-27(37)33-24-16-19(22-17-23(22)26(35)36)10-13-25(24)34(15-5-14-28(29,30)31)21-6-3-2-4-7-21/h8-13,16,21-23H,2-7,14-15,17H2,1H3,(H,35,36)(H2,32,33,37)/t22-,23-/m1/s1.
What are the key properties of (1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
(1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 517.60 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117614157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).