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

C28H34F3N3O3 — CID 90460360

IUPACcis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc([C@@H]3C[C@@H]3C(=O)O)ccc2N(CCCC(F)(F)F)C2CCCCC2)cc1
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-/m0/s1
InChIKeyULESQAOZXMDMEP-GOTSBHOMSA-N
MW517.59 g/mol
LogP7.31
Rot. Bonds9

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

cis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90460360) has the molecular formula C28H34F3N3O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90460360
Molecular FormulaC28H34F3N3O3
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC Namecis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(NC(=O)Nc2cc([C@@H]3C[C@@H]3C(=O)O)ccc2N(CCCC(F)(F)F)C2CCCCC2)cc1
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-/m0/s1
InChIKeyULESQAOZXMDMEP-GOTSBHOMSA-N
XLogP7.31
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 90460360) is cis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is Cc1ccc(NC(=O)Nc2cc([C@@H]3C[C@@H]3C(=O)O)ccc2N(CCCC(F)(F)F)C2CCCCC2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ULESQAOZXMDMEP-GOTSBHOMSA-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-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 517.59 g/mol, XLogP of 7.31, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-[cyclohexyl(4,4,4-trifluorobutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90460360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).