3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide

C31H37ClF2N2O2 — CID 21084897

IUPAC3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(CCCCCCl)c2)c1
InChIInChI=1S/C31H37ClF2N2O2/c1-2-22-9-6-11-24(14-22)20-35-21-30(37)29(18-25-16-27(33)19-28(34)17-25)36-31(38)26-12-7-10-23(15-26)8-4-3-5-13-32/h6-7,9-12,14-17,19,29-30,35,37H,2-5,8,13,18,20-21H2,1H3,(H,36,38)
InChIKeyOWGDCFYATOBMBU-UHFFFAOYSA-N
MW543.10 g/mol
LogP5.97
Rot. Bonds15

About 3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide

3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide (PubChem CID 21084897) has the molecular formula C31H37ClF2N2O2 and a molecular weight of 543.10 g/mol. Its IUPAC name is 3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide.

Molecular Properties

Compound Name3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
PubChem CID21084897
Molecular FormulaC31H37ClF2N2O2
Molecular Weight543.10 g/mol
Exact Mass542.25
IUPAC Name3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(CCCCCCl)c2)c1
InChIInChI=1S/C31H37ClF2N2O2/c1-2-22-9-6-11-24(14-22)20-35-21-30(37)29(18-25-16-27(33)19-28(34)17-25)36-31(38)26-12-7-10-23(15-26)8-4-3-5-13-32/h6-7,9-12,14-17,19,29-30,35,37H,2-5,8,13,18,20-21H2,1H3,(H,36,38)
InChIKeyOWGDCFYATOBMBU-UHFFFAOYSA-N
XLogP5.97
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.10
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[[(4R,5R,6R)-6-benzyl-5-hydroxy-2-oxo-4-phenethyl-hexahydropyrimidin-1-yl]methyl]-2-fluoro-benzamide
CID 471225
3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-5-[(2-methylpropyl)carbamoyl]pentan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 6918716
N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Iodobenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide
CID 11628951
N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
CID 11707063
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109345
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109346
3-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109352
N'-[(1s,2r)-2-[(2r,4s)-4-Benzylpiperidin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide
CID 24808496
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(1R)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}butan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109350
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-en-1-ylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647401
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647402
3-N-[(2S,3S,5R)-5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-5-ethyl-3-hydroxypentan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 10121628

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The IUPAC name of 3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide (CID 21084897) is 3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide.
What is the SMILES notation for 3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The canonical SMILES for 3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(CCCCCCl)c2)c1.
What is the InChIKey of 3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The InChIKey is OWGDCFYATOBMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF2N2O2/c1-2-22-9-6-11-24(14-22)20-35-21-30(37)29(18-25-16-27(33)19-28(34)17-25)36-31(38)26-12-7-10-23(15-26)8-4-3-5-13-32/h6-7,9-12,14-17,19,29-30,35,37H,2-5,8,13,18,20-21H2,1H3,(H,36,38).
What are the key properties of 3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide has a molecular weight of 543.10 g/mol, XLogP of 5.97, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloropentyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide is sourced from PubChem (CID 21084897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).