2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide

C27H34F2N2O2 — CID 57487599

IUPAC2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2=CCCCC2)c1
InChIInChI=1S/C27H34F2N2O2/c1-2-19-9-6-10-21(11-19)17-30-18-26(32)25(14-22-12-23(28)16-24(29)13-22)31-27(33)15-20-7-4-3-5-8-20/h6-7,9-13,16,25-26,30,32H,2-5,8,14-15,17-18H2,1H3,(H,31,33)/t25-,26-/m0/s1
InChIKeySDHUXIKXGIFZHT-UIOOFZCWSA-N
MW456.58 g/mol
LogP4.60
Rot. Bonds11

About 2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide

2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 57487599) has the molecular formula C27H34F2N2O2 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
PubChem CID57487599
Molecular FormulaC27H34F2N2O2
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2=CCCCC2)c1
InChIInChI=1S/C27H34F2N2O2/c1-2-19-9-6-10-21(11-19)17-30-18-26(32)25(14-22-12-23(28)16-24(29)13-22)31-27(33)15-20-7-4-3-5-8-20/h6-7,9-13,16,25-26,30,32H,2-5,8,14-15,17-18H2,1H3,(H,31,33)/t25-,26-/m0/s1
InChIKeySDHUXIKXGIFZHT-UIOOFZCWSA-N
XLogP4.60
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(4-ethoxyphenyl)acetamide
CID 21086530
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 57487592
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 69025655
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 58802332
2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 57487540
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetamide
CID 21086524
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 57462762
4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 58966657
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetamide
CID 57487544
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
CID 58802798

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide (CID 57487599) is 2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2=CCCCC2)c1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is SDHUXIKXGIFZHT-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H34F2N2O2/c1-2-19-9-6-10-21(11-19)17-30-18-26(32)25(14-22-12-23(28)16-24(29)13-22)31-27(33)15-20-7-4-3-5-8-20/h6-7,9-13,16,25-26,30,32H,2-5,8,14-15,17-18H2,1H3,(H,31,33)/t25-,26-/m0/s1.
What are the key properties of 2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide?
2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 456.58 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 57487599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).