cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C21H20F2N2O4 — CID 981866

IUPACcis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1F)c1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C21H20F2N2O4/c22-12-9-10-18(16(23)11-12)25-20(27)15-7-3-4-8-17(15)24-19(26)13-5-1-2-6-14(13)21(28)29/h3-4,7-11,13-14H,1-2,5-6H2,(H,24,26)(H,25,27)(H,28,29)/t13-,14+/m1/s1
InChIKeyYKIQTSJVZSMPJZ-KGLIPLIRSA-N
MW402.40 g/mol
LogP4.05
Rot. Bonds5

About cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 981866) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID981866
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Namecis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1F)c1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C21H20F2N2O4/c22-12-9-10-18(16(23)11-12)25-20(27)15-7-3-4-8-17(15)24-19(26)13-5-1-2-6-14(13)21(28)29/h3-4,7-11,13-14H,1-2,5-6H2,(H,24,26)(H,25,27)(H,28,29)/t13-,14+/m1/s1
InChIKeyYKIQTSJVZSMPJZ-KGLIPLIRSA-N
XLogP4.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 56696815
trans-(1R,2R)-2-[[2-[(2-methoxyphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982063
1-N,2-N-bis(2,4-difluorophenyl)benzene-1,2-dicarboxamide
CID 4062467
2-[[2-(methylcarbamoyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103977919
cis-(1R,2S)-2-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982056
N-(2,4-difluorophenyl)-2-(methylamino)benzamide
CID 23937514
cis-(1R,2S)-2-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40548385
cis-(1R,2S)-2-[[2-[(4-methoxyphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 982067
2-[[2-[(4-propan-2-ylphenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11842149
2-[(2-aminophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 61403717
1-N,2-N-bis(2,4-difluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109144111
cis-(1S,3R)-3-[(2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114091643

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 981866) is cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(F)cc1F)c1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YKIQTSJVZSMPJZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c22-12-9-10-18(16(23)11-12)25-20(27)15-7-3-4-8-17(15)24-19(26)13-5-1-2-6-14(13)21(28)29/h3-4,7-11,13-14H,1-2,5-6H2,(H,24,26)(H,25,27)(H,28,29)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 402.40 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[2-[(2,4-difluorophenyl)carbamoyl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 981866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).