N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide

C31H35F3N2O2 — CID 58591536

IUPACN-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(Cc3ccc(F)cc3)c2)CCCCC1
InChIInChI=1S/C31H35F3N2O2/c1-21(37)36-29(18-24-16-27(33)19-28(34)17-24)30(38)20-35-31(12-3-2-4-13-31)25-7-5-6-23(15-25)14-22-8-10-26(32)11-9-22/h5-11,15-17,19,29-30,35,38H,2-4,12-14,18,20H2,1H3,(H,36,37)
InChIKeyLROCKFYNUPRCMK-UHFFFAOYSA-N
MW524.63 g/mol
LogP5.55
Rot. Bonds10

About N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 58591536) has the molecular formula C31H35F3N2O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID58591536
Molecular FormulaC31H35F3N2O2
Molecular Weight524.63 g/mol
Exact Mass524.27
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(Cc3ccc(F)cc3)c2)CCCCC1
InChIInChI=1S/C31H35F3N2O2/c1-21(37)36-29(18-24-16-27(33)19-28(34)17-24)30(38)20-35-31(12-3-2-4-13-31)25-7-5-6-23(15-25)14-22-8-10-26(32)11-9-22/h5-11,15-17,19,29-30,35,38H,2-4,12-14,18,20H2,1H3,(H,36,37)
InChIKeyLROCKFYNUPRCMK-UHFFFAOYSA-N
XLogP5.55
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
CID 70332629
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591457
ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
CID 58591289
N-[4-[[1-(4-tert-butylphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591487
N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591525
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-yl]acetamide
CID 58591392
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
CID 58591279
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 68540572

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 58591536) is N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(Cc3ccc(F)cc3)c2)CCCCC1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is LROCKFYNUPRCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O2/c1-21(37)36-29(18-24-16-27(33)19-28(34)17-24)30(38)20-35-31(12-3-2-4-13-31)25-7-5-6-23(15-25)14-22-8-10-26(32)11-9-22/h5-11,15-17,19,29-30,35,38H,2-4,12-14,18,20H2,1H3,(H,36,37).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 524.63 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 58591536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).