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

C31H34F2N4O2 — CID 57487702

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1
InChIInChI=1S/C31H34F2N4O2/c1-4-22-6-5-7-23(13-22)18-34-19-30(38)29(16-24-14-26(32)17-27(33)15-24)35-31(39)25-8-10-28(11-9-25)37-21(3)12-20(2)36-37/h5-15,17,29-30,34,38H,4,16,18-19H2,1-3H3,(H,35,39)/t29-,30-/m0/s1
InChIKeyVDHTXLBUSATILN-KYJUHHDHSA-N
MW532.64 g/mol
LogP4.82
Rot. Bonds11

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide (PubChem CID 57487702) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
PubChem CID57487702
Molecular FormulaC31H34F2N4O2
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1
InChIInChI=1S/C31H34F2N4O2/c1-4-22-6-5-7-23(13-22)18-34-19-30(38)29(16-24-14-26(32)17-27(33)15-24)35-31(39)25-8-10-28(11-9-25)37-21(3)12-20(2)36-37/h5-15,17,29-30,34,38H,4,16,18-19H2,1-3H3,(H,35,39)/t29-,30-/m0/s1
InChIKeyVDHTXLBUSATILN-KYJUHHDHSA-N
XLogP4.82
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 57451640
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
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]pyridine-3-carboxamide
CID 21086260
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]-4-(1,3-oxazol-2-yl)benzamide
CID 21086796
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
4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 58966657
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
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
N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3,5-dimethoxybenzamide
CID 58966677

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide (CID 57487702) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide?
The InChIKey is VDHTXLBUSATILN-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c1-4-22-6-5-7-23(13-22)18-34-19-30(38)29(16-24-14-26(32)17-27(33)15-24)35-31(39)25-8-10-28(11-9-25)37-21(3)12-20(2)36-37/h5-15,17,29-30,34,38H,4,16,18-19H2,1-3H3,(H,35,39)/t29-,30-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide has a molecular weight of 532.64 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide is sourced from PubChem (CID 57487702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).