cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid

C15H15ClF3NO3 — CID 167752634

IUPACcis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCc1ccc(C(F)(F)F)cc1Cl)[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H15ClF3NO3/c16-12-6-9(15(17,18)19)5-4-8(12)7-20-13(21)10-2-1-3-11(10)14(22)23/h4-6,10-11H,1-3,7H2,(H,20,21)(H,22,23)/t10-,11+/m0/s1
InChIKeyDGYFRBXJRKHNGU-WDEREUQCSA-N
MW349.74 g/mol
LogP3.48
Rot. Bonds4

About cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 167752634) has the molecular formula C15H15ClF3NO3 and a molecular weight of 349.74 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID167752634
Molecular FormulaC15H15ClF3NO3
Molecular Weight349.74 g/mol
Exact Mass349.07
IUPAC Namecis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCc1ccc(C(F)(F)F)cc1Cl)[C@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H15ClF3NO3/c16-12-6-9(15(17,18)19)5-4-8(12)7-20-13(21)10-2-1-3-11(10)14(22)23/h4-6,10-11H,1-3,7H2,(H,20,21)(H,22,23)/t10-,11+/m0/s1
InChIKeyDGYFRBXJRKHNGU-WDEREUQCSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976837
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921
2-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978789
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 167981659
cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129379157
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61016926
2-(2,2,2-trifluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103977876
2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941371
2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43399826
(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
CID 97193200
2-chloro-N-(cyclobutylmethyl)-4-(trifluoromethyl)benzamide
CID 143467098

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid (CID 167752634) is cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid is O=C(NCc1ccc(C(F)(F)F)cc1Cl)[C@H]1CCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is DGYFRBXJRKHNGU-WDEREUQCSA-N. The full InChI is InChI=1S/C15H15ClF3NO3/c16-12-6-9(15(17,18)19)5-4-8(12)7-20-13(21)10-2-1-3-11(10)14(22)23/h4-6,10-11H,1-3,7H2,(H,20,21)(H,22,23)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 349.74 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 167752634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).