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

C29H31F2N3O2 — CID 21084890

IUPAC3-(1-cyanoethyl)-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(C(C)C#N)c2)c1
InChIInChI=1S/C29H31F2N3O2/c1-3-20-6-4-7-21(10-20)17-33-18-28(35)27(13-22-11-25(30)15-26(31)12-22)34-29(36)24-9-5-8-23(14-24)19(2)16-32/h4-12,14-15,19,27-28,33,35H,3,13,17-18H2,1-2H3,(H,34,36)
InChIKeyYIHSRJUGFKNAOW-UHFFFAOYSA-N
MW491.58 g/mol
LogP4.65
Rot. Bonds11

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

3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide (PubChem CID 21084890) has the molecular formula C29H31F2N3O2 and a molecular weight of 491.58 g/mol. Its IUPAC name is 3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide.

Molecular Properties

Compound Name3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
PubChem CID21084890
Molecular FormulaC29H31F2N3O2
Molecular Weight491.58 g/mol
Exact Mass491.24
IUPAC Name3-(1-cyanoethyl)-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(C(C)C#N)c2)c1
InChIInChI=1S/C29H31F2N3O2/c1-3-20-6-4-7-21(10-20)17-33-18-28(35)27(13-22-11-25(30)15-26(31)12-22)34-29(36)24-9-5-8-23(14-24)19(2)16-32/h4-12,14-15,19,27-28,33,35H,3,13,17-18H2,1-2H3,(H,34,36)
InChIKeyYIHSRJUGFKNAOW-UHFFFAOYSA-N
XLogP4.65
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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]-3-phenylmethoxybenzamide
CID 68609672
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 58802912
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(pyridin-4-ylmethylsulfanyl)benzamide
CID 21086251
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-hex-5-enylbenzamide
CID 57487532
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]isoquinoline-7-carboxamide
CID 58802812
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methoxymethylsulfanyl)benzamide
CID 21085086

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The IUPAC name of 3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide (CID 21084890) is 3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide.
What is the SMILES notation for 3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The canonical SMILES for 3-(1-cyanoethyl)-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(C(C)C#N)c2)c1.
What is the InChIKey of 3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The InChIKey is YIHSRJUGFKNAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O2/c1-3-20-6-4-7-21(10-20)17-33-18-28(35)27(13-22-11-25(30)15-26(31)12-22)34-29(36)24-9-5-8-23(14-24)19(2)16-32/h4-12,14-15,19,27-28,33,35H,3,13,17-18H2,1-2H3,(H,34,36).
What are the key properties of 3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide has a molecular weight of 491.58 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanoethyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide is sourced from PubChem (CID 21084890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).