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

C27H29FN4O4 — CID 118088831

IUPAC[4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
SMILESN#Cc1ccc(NC(=O)[C@@H]2[C@H](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)/t17?,19?,22-,24-/m0/s1
InChIKeyRJUKCTYBDVPOGG-ULADRGSCSA-N
MW492.55 g/mol
LogP4.09
Rot. Bonds6

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

[4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid (PubChem CID 118088831) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is [4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
PubChem CID118088831
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name[4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
SMILESN#Cc1ccc(NC(=O)[C@@H]2[C@H](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)/t17?,19?,22-,24-/m0/s1
InChIKeyRJUKCTYBDVPOGG-ULADRGSCSA-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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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid?
The IUPAC name of [4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid (CID 118088831) is [4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid.
What is the SMILES notation for [4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid?
The canonical SMILES for [4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid is N#Cc1ccc(NC(=O)[C@@H]2[C@H](c3ccccc3)CCN2C(=O)C2CCC(CNC(=O)O)CC2)cc1F.
What is the InChIKey of [4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid?
The InChIKey is RJUKCTYBDVPOGG-ULADRGSCSA-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)/t17?,19?,22-,24-/m0/s1.
What are the key properties of [4-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid?
[4-[(2S,3S)-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-[(2S,3S)-2-[(4-cyano-3-fluorophenyl)carbamoyl]-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 118088831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).