cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C15H17F2NO3 — CID 129379157

IUPACcis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1cc(F)ccc1F)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C15H17F2NO3/c16-10-5-6-13(17)9(7-10)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7,11-12H,1-4,8H2,(H,18,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyRMNLCONMLJZVSU-NWDGAFQWSA-N
MW297.30 g/mol
LogP2.47
Rot. Bonds4

About cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 129379157) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID129379157
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Namecis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1cc(F)ccc1F)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C15H17F2NO3/c16-10-5-6-13(17)9(7-10)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7,11-12H,1-4,8H2,(H,18,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyRMNLCONMLJZVSU-NWDGAFQWSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978789
2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61016926
2-[(2,5-difluorophenyl)methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391019
2-amino-N-[(2,5-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 64823086
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
3-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550760
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
N-[(2,5-difluorophenyl)methyl]piperidine-2-carboxamide
CID 63795889
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
3-[(2,5-difluorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119121716

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 129379157) is cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(NCc1cc(F)ccc1F)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is RMNLCONMLJZVSU-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H17F2NO3/c16-10-5-6-13(17)9(7-10)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7,11-12H,1-4,8H2,(H,18,19)(H,20,21)/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 2.47, 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-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129379157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).