N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide

C35H38F2N2O2 — CID 69297711

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide
SMILESCC(C)(C)Cc1ccc(-c2ccccc2)c(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C35H38F2N2O2/c1-35(2,3)21-24-14-15-31(26-10-6-4-7-11-26)28(16-24)22-38-23-33(40)32(19-25-17-29(36)20-30(37)18-25)39-34(41)27-12-8-5-9-13-27/h4-18,20,32-33,38,40H,19,21-23H2,1-3H3,(H,39,41)/t32-,33+/m0/s1
InChIKeyKEFMEXJMQOGWQS-JHOUSYSJSA-N
MW556.70 g/mol
LogP6.71
Rot. Bonds11

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide (PubChem CID 69297711) has the molecular formula C35H38F2N2O2 and a molecular weight of 556.70 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide
PubChem CID69297711
Molecular FormulaC35H38F2N2O2
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide
SMILESCC(C)(C)Cc1ccc(-c2ccccc2)c(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccccc2)c1
InChIInChI=1S/C35H38F2N2O2/c1-35(2,3)21-24-14-15-31(26-10-6-4-7-11-26)28(16-24)22-38-23-33(40)32(19-25-17-29(36)20-30(37)18-25)39-34(41)27-12-8-5-9-13-27/h4-18,20,32-33,38,40H,19,21-23H2,1-3H3,(H,39,41)/t32-,33+/m0/s1
InChIKeyKEFMEXJMQOGWQS-JHOUSYSJSA-N
XLogP6.71
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide (CID 69297711) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide is CC(C)(C)Cc1ccc(-c2ccccc2)c(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide?
The InChIKey is KEFMEXJMQOGWQS-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H38F2N2O2/c1-35(2,3)21-24-14-15-31(26-10-6-4-7-11-26)28(16-24)22-38-23-33(40)32(19-25-17-29(36)20-30(37)18-25)39-34(41)27-12-8-5-9-13-27/h4-18,20,32-33,38,40H,19,21-23H2,1-3H3,(H,39,41)/t32-,33+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide has a molecular weight of 556.70 g/mol, XLogP of 6.71, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[5-(2,2-dimethylpropyl)-2-phenylphenyl]methylamino]-3-hydroxybutan-2-yl]benzamide is sourced from PubChem (CID 69297711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).