cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C20H25FN2O4 — CID 122065318

IUPACcis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H25FN2O4/c1-20(2)15(16(20)19(26)27)18(25)22-12-8-9-13(21)14(10-12)23-17(24)11-6-4-3-5-7-11/h8-11,15-16H,3-7H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+/m1/s1
InChIKeyYXHORGMGOYLRNL-CVEARBPZSA-N
MW376.43 g/mol
LogP3.64
Rot. Bonds5

About cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065318) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065318
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Namecis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C20H25FN2O4/c1-20(2)15(16(20)19(26)27)18(25)22-12-8-9-13(21)14(10-12)23-17(24)11-6-4-3-5-7-11/h8-11,15-16H,3-7H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+/m1/s1
InChIKeyYXHORGMGOYLRNL-CVEARBPZSA-N
XLogP3.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-[[4-(cyclobutanecarbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56763363
3-[(3,4-difluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837269
N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]piperidine-4-carboxamide;hydrochloride
CID 119282876
trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391526
N-[5-[(2,2-dichlorocyclopropanecarbonyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 78888966
N-(5-acetamido-2-fluorophenyl)cyclobutanecarboxamide
CID 46429163
N-[2-fluoro-5-[(2-hydroxy-2-methylpropanoyl)amino]phenyl]cyclohexanecarboxamide
CID 100629802
N-[5-(3-aminopropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride
CID 119282872
N-[5-(2-aminopentanoylamino)-2-fluorophenyl]cyclohexanecarboxamide
CID 119282895
(2S)-N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 94130346
N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]-3-fluoro-4-methylbenzamide
CID 55722774
N-(5-acetamido-2-fluorophenyl)-3-aminocyclohexane-1-carboxamide;hydrochloride
CID 119705036

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065318) is cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1.
What is the InChIKey of cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YXHORGMGOYLRNL-CVEARBPZSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-20(2)15(16(20)19(26)27)18(25)22-12-8-9-13(21)14(10-12)23-17(24)11-6-4-3-5-7-11/h8-11,15-16H,3-7H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 376.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).