4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

C22H22F4N2O3 — CID 90227562

IUPAC4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C22H22F4N2O3/c23-12-13-3-5-14(6-4-13)18(19-17(22(24,25)26)2-1-11-27-19)28-20(29)15-7-9-16(10-8-15)21(30)31/h1-6,11,15-16,18H,7-10,12H2,(H,28,29)(H,30,31)/t15?,16?,18-/m0/s1
InChIKeyGRRROMXDNIDRSD-HTWSVDAQSA-N
MW438.42 g/mol
LogP4.67
Rot. Bonds6

About 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 90227562) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID90227562
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C22H22F4N2O3/c23-12-13-3-5-14(6-4-13)18(19-17(22(24,25)26)2-1-11-27-19)28-20(29)15-7-9-16(10-8-15)21(30)31/h1-6,11,15-16,18H,7-10,12H2,(H,28,29)(H,30,31)/t15?,16?,18-/m0/s1
InChIKeyGRRROMXDNIDRSD-HTWSVDAQSA-N
XLogP4.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 90227562) is 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N[C@@H](c2ccc(CF)cc2)c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is GRRROMXDNIDRSD-HTWSVDAQSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c23-12-13-3-5-14(6-4-13)18(19-17(22(24,25)26)2-1-11-27-19)28-20(29)15-7-9-16(10-8-15)21(30)31/h1-6,11,15-16,18H,7-10,12H2,(H,28,29)(H,30,31)/t15?,16?,18-/m0/s1.
What are the key properties of 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 438.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90227562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).