N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H32F3N3O3 — CID 10208555

IUPACN-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C29H32F3N3O3/c1-19-11-12-23(20(2)13-19)16-33-17-25(26(36)14-21-7-4-3-5-8-21)35-27(37)18-34-28(38)22-9-6-10-24(15-22)29(30,31)32/h3-13,15,25-26,33,36H,14,16-18H2,1-2H3,(H,34,38)(H,35,37)/t25-,26-/m0/s1
InChIKeyKKOODUKOFYPLGL-UIOOFZCWSA-N
MW527.59 g/mol
LogP3.93
Rot. Bonds11

About N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10208555) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10208555
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC NameN-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)Cc2ccccc2)c(C)c1
InChIInChI=1S/C29H32F3N3O3/c1-19-11-12-23(20(2)13-19)16-33-17-25(26(36)14-21-7-4-3-5-8-21)35-27(37)18-34-28(38)22-9-6-10-24(15-22)29(30,31)32/h3-13,15,25-26,33,36H,14,16-18H2,1-2H3,(H,34,38)(H,35,37)/t25-,26-/m0/s1
InChIKeyKKOODUKOFYPLGL-UIOOFZCWSA-N
XLogP3.93
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10208555) is N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)Cc2ccccc2)c(C)c1.
What is the InChIKey of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KKOODUKOFYPLGL-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-19-11-12-23(20(2)13-19)16-33-17-25(26(36)14-21-7-4-3-5-8-21)35-27(37)18-34-28(38)22-9-6-10-24(15-22)29(30,31)32/h3-13,15,25-26,33,36H,14,16-18H2,1-2H3,(H,34,38)(H,35,37)/t25-,26-/m0/s1.
What are the key properties of N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 527.59 g/mol, XLogP of 3.93, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxy-4-phenylbutan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10208555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).