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

C32H38FN3O5 — CID 123750912

IUPAC[2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)C(N)C(C)C)ccc2OC2CCCCC2)cc1F
InChIInChI=1S/C32H38FN3O5/c1-20(2)29(34)32(38)40-19-23-8-7-15-35-30(23)22-12-14-27(41-24-9-5-4-6-10-24)25(17-22)31(37)36-18-21-11-13-28(39-3)26(33)16-21/h7-8,11-17,20,24,29H,4-6,9-10,18-19,34H2,1-3H3,(H,36,37)
InChIKeyPCLAAAFNWINHNL-UHFFFAOYSA-N
MW563.67 g/mol
LogP5.56
Rot. Bonds11

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

[2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate (PubChem CID 123750912) has the molecular formula C32H38FN3O5 and a molecular weight of 563.67 g/mol. Its IUPAC name is [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate
PubChem CID123750912
Molecular FormulaC32H38FN3O5
Molecular Weight563.67 g/mol
Exact Mass563.28
IUPAC Name[2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)C(N)C(C)C)ccc2OC2CCCCC2)cc1F
InChIInChI=1S/C32H38FN3O5/c1-20(2)29(34)32(38)40-19-23-8-7-15-35-30(23)22-12-14-27(41-24-9-5-4-6-10-24)25(17-22)31(37)36-18-21-11-13-28(39-3)26(33)16-21/h7-8,11-17,20,24,29H,4-6,9-10,18-19,34H2,1-3H3,(H,36,37)
InChIKeyPCLAAAFNWINHNL-UHFFFAOYSA-N
XLogP5.56
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(4-Hydroxy-2-oxo-2H-1-benzopyran-3-yl)propyl]-N-[2-methyl-1-[[(2-pyridinylmethyl)amino]carbonyl]butyl]benzamide
CID 54689036
N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 56962232
5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-2-carboxamide
CID 57345703
N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-3-carboxamide
CID 57345724
5-Methyl-2-[(phenylmethyl)oxy]-N-3-pyridinylbenzamide
CID 67107177
N1,N1-Dimethyl-4-[(phenylmethyl)oxy]-N3-3-pyridinyl-1,3-benzenedicarboxamide
CID 69936757
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 72548912
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937563
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937583
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937593
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937598

Frequently Asked Questions

What is the IUPAC name of [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate?
The IUPAC name of [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate (CID 123750912) is [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate?
The canonical SMILES for [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate is COc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)C(N)C(C)C)ccc2OC2CCCCC2)cc1F.
What is the InChIKey of [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate?
The InChIKey is PCLAAAFNWINHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O5/c1-20(2)29(34)32(38)40-19-23-8-7-15-35-30(23)22-12-14-27(41-24-9-5-4-6-10-24)25(17-22)31(37)36-18-21-11-13-28(39-3)26(33)16-21/h7-8,11-17,20,24,29H,4-6,9-10,18-19,34H2,1-3H3,(H,36,37).
What are the key properties of [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate?
[2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate has a molecular weight of 563.67 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-cyclohexyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 123750912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).