[2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate

C32H38FN3O4 — CID 126629428

IUPAC[2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)C)ccc2OC2CCCCC2)cc1F
InChIInChI=1S/C32H38FN3O4/c1-20(2)29(34)32(38)39-19-24-8-7-15-35-30(24)23-13-14-28(40-25-9-5-4-6-10-25)26(17-23)31(37)36-18-22-12-11-21(3)27(33)16-22/h7-8,11-17,20,25,29H,4-6,9-10,18-19,34H2,1-3H3,(H,36,37)/t29-/m0/s1
InChIKeyUPHJSQCJFAWLKA-LJAQVGFWSA-N
MW547.67 g/mol
LogP5.86
Rot. Bonds10

About [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate

[2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 126629428) has the molecular formula C32H38FN3O4 and a molecular weight of 547.67 g/mol. Its IUPAC name is [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID126629428
Molecular FormulaC32H38FN3O4
Molecular Weight547.67 g/mol
Exact Mass547.28
IUPAC Name[2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)C)ccc2OC2CCCCC2)cc1F
InChIInChI=1S/C32H38FN3O4/c1-20(2)29(34)32(38)39-19-24-8-7-15-35-30(24)23-13-14-28(40-25-9-5-4-6-10-25)26(17-23)31(37)36-18-22-12-11-21(3)27(33)16-22/h7-8,11-17,20,25,29H,4-6,9-10,18-19,34H2,1-3H3,(H,36,37)/t29-/m0/s1
InChIKeyUPHJSQCJFAWLKA-LJAQVGFWSA-N
XLogP5.86
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate (CID 126629428) is [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate is Cc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)[C@@H](N)C(C)C)ccc2OC2CCCCC2)cc1F.
What is the InChIKey of [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is UPHJSQCJFAWLKA-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H38FN3O4/c1-20(2)29(34)32(38)39-19-24-8-7-15-35-30(24)23-13-14-28(40-25-9-5-4-6-10-25)26(17-23)31(37)36-18-22-12-11-21(3)27(33)16-22/h7-8,11-17,20,25,29H,4-6,9-10,18-19,34H2,1-3H3,(H,36,37)/t29-/m0/s1.
What are the key properties of [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate?
[2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 547.67 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methylphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 126629428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).