[4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid

C27H29FN4O4 — CID 118088834

IUPAC[4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
SMILESN#Cc1ccc(NC(=O)C2C(c3ccccc3)CCN2C(=O)C2CCC(CNC(=O)O)CC2)cc1F
InChIInChI=1S/C27H29FN4O4/c28-23-14-21(11-10-20(23)15-29)31-25(33)24-22(18-4-2-1-3-5-18)12-13-32(24)26(34)19-8-6-17(7-9-19)16-30-27(35)36/h1-5,10-11,14,17,19,22,24,30H,6-9,12-13,16H2,(H,31,33)(H,35,36)
InChIKeyRJUKCTYBDVPOGG-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.09
Rot. Bonds6

About [4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid

[4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid (PubChem CID 118088834) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is [4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
PubChem CID118088834
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name[4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
SMILESN#Cc1ccc(NC(=O)C2C(c3ccccc3)CCN2C(=O)C2CCC(CNC(=O)O)CC2)cc1F
InChIInChI=1S/C27H29FN4O4/c28-23-14-21(11-10-20(23)15-29)31-25(33)24-22(18-4-2-1-3-5-18)12-13-32(24)26(34)19-8-6-17(7-9-19)16-30-27(35)36/h1-5,10-11,14,17,19,22,24,30H,6-9,12-13,16H2,(H,31,33)(H,35,36)
InChIKeyRJUKCTYBDVPOGG-UHFFFAOYSA-N
XLogP4.09
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-[2-(4-cyanoanilino)acetyl]-3-fluoroanilino)-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 56645961
1-[(3S,4R)-4-(4-cyano-2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 122582965
N-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 49797350
1-[(2S)-3-(4-cyanophenyl)-1-(1,3-dihydroisoindol-2-yl)-1-oxopropan-2-yl]-3-(4-fluorophenyl)urea
CID 168280238
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90415523
(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(4-acetamidophenyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430333
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperidin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430381
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430608
(1R,3S,4S)-N-[(1S)-1-cyano-2-(2-fluoro-4-piperazin-1-ylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430619
tert-Butyl trans-4-{cis-2-[3-fluoro-4-(5-oxo-2,5-dihydro-1,2,4-oxazol-3-yl)phenylcarbamoyl]-3-phenylpyrrolidine-1-carbonyl}cyclohexylmethylcarbamate
CID 138805912
(2S,4R)-1-[2-(4-acetamidophenyl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 169551236
N-(3-fluorophenyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 5309363

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid (CID 118088834) is [4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid is N#Cc1ccc(NC(=O)C2C(c3ccccc3)CCN2C(=O)C2CCC(CNC(=O)O)CC2)cc1F.
What is the InChIKey of [4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid?
The InChIKey is RJUKCTYBDVPOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c28-23-14-21(11-10-20(23)15-29)31-25(33)24-22(18-4-2-1-3-5-18)12-13-32(24)26(34)19-8-6-17(7-9-19)16-30-27(35)36/h1-5,10-11,14,17,19,22,24,30H,6-9,12-13,16H2,(H,31,33)(H,35,36).
What are the key properties of [4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid?
[4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid has a molecular weight of 492.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 118088834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).