4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide

C37H41FN2O5 — CID 70312155

IUPAC4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide
SMILESCO[C@@H](CC(CCC(C)C)NC(=O)c1cccc(Oc2ccccc2)c1)C(Cc1ccccc1)NC(=O)c1ccc(F)cc1O
InChIInChI=1S/C37H41FN2O5/c1-25(2)17-19-29(39-36(42)27-13-10-16-31(22-27)45-30-14-8-5-9-15-30)24-35(44-3)33(21-26-11-6-4-7-12-26)40-37(43)32-20-18-28(38)23-34(32)41/h4-16,18,20,22-23,25,29,33,35,41H,17,19,21,24H2,1-3H3,(H,39,42)(H,40,43)/t29?,33?,35-/m0/s1
InChIKeyQPFPRUYGEDAFKH-ISEJWESUSA-N
MW612.74 g/mol
LogP7.30
Rot. Bonds15

About 4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide

4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide (PubChem CID 70312155) has the molecular formula C37H41FN2O5 and a molecular weight of 612.74 g/mol. Its IUPAC name is 4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide
PubChem CID70312155
Molecular FormulaC37H41FN2O5
Molecular Weight612.74 g/mol
Exact Mass612.30
IUPAC Name4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide
SMILESCO[C@@H](CC(CCC(C)C)NC(=O)c1cccc(Oc2ccccc2)c1)C(Cc1ccccc1)NC(=O)c1ccc(F)cc1O
InChIInChI=1S/C37H41FN2O5/c1-25(2)17-19-29(39-36(42)27-13-10-16-31(22-27)45-30-14-8-5-9-15-30)24-35(44-3)33(21-26-11-6-4-7-12-26)40-37(43)32-20-18-28(38)23-34(32)41/h4-16,18,20,22-23,25,29,33,35,41H,17,19,21,24H2,1-3H3,(H,39,42)(H,40,43)/t29?,33?,35-/m0/s1
InChIKeyQPFPRUYGEDAFKH-ISEJWESUSA-N
XLogP7.30
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-8-methyl-1-phenylnonan-2-yl]-4-fluoro-2-hydroxybenzamide
CID 70314696
N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenoxybenzamide
CID 22261718
3-(4-fluorophenoxy)-N-propan-2-ylbenzamide
CID 12941904
N-pentan-3-yl-3-phenoxybenzamide
CID 2442055
N-(1-chloro-3-phenylpropan-2-yl)-3-methoxybenzamide
CID 74554915
methyl (2S)-3-hydroxy-2-[(3-phenoxybenzoyl)amino]propanoate
CID 9277490
3-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260610
3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 39086919
N-(1-chloro-4-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide
CID 114211943
N-(1-amino-3-methyl-1-oxopentan-2-yl)-3-phenoxybenzamide
CID 78773277
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
methyl 2-[(4-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 107015165

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide?
The IUPAC name of 4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide (CID 70312155) is 4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide is CO[C@@H](CC(CCC(C)C)NC(=O)c1cccc(Oc2ccccc2)c1)C(Cc1ccccc1)NC(=O)c1ccc(F)cc1O.
What is the InChIKey of 4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide?
The InChIKey is QPFPRUYGEDAFKH-ISEJWESUSA-N. The full InChI is InChI=1S/C37H41FN2O5/c1-25(2)17-19-29(39-36(42)27-13-10-16-31(22-27)45-30-14-8-5-9-15-30)24-35(44-3)33(21-26-11-6-4-7-12-26)40-37(43)32-20-18-28(38)23-34(32)41/h4-16,18,20,22-23,25,29,33,35,41H,17,19,21,24H2,1-3H3,(H,39,42)(H,40,43)/t29?,33?,35-/m0/s1.
What are the key properties of 4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide?
4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide has a molecular weight of 612.74 g/mol, XLogP of 7.30, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-hydroxy-N-[(3S)-3-methoxy-8-methyl-5-[(3-phenoxybenzoyl)amino]-1-phenylnonan-2-yl]benzamide is sourced from PubChem (CID 70312155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).