N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide

C33H33F3N2O2 — CID 160818703

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide
SMILESCc1ccc(-c2ccccc2)c(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H33F3N2O2/c1-22-16-17-28(26-13-7-4-8-14-26)23(2)31(22)32(40)38-29(19-24-10-5-3-6-11-24)30(39)21-37-20-25-12-9-15-27(18-25)33(34,35)36/h3-18,29-30,37,39H,19-21H2,1-2H3,(H,38,40)/t29-,30+/m0/s1
InChIKeySFGDCEMJEDOVKQ-XZWHSSHBSA-N
MW546.63 g/mol
LogP6.48
Rot. Bonds10

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide (PubChem CID 160818703) has the molecular formula C33H33F3N2O2 and a molecular weight of 546.63 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide
PubChem CID160818703
Molecular FormulaC33H33F3N2O2
Molecular Weight546.63 g/mol
Exact Mass546.25
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide
SMILESCc1ccc(-c2ccccc2)c(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C33H33F3N2O2/c1-22-16-17-28(26-13-7-4-8-14-26)23(2)31(22)32(40)38-29(19-24-10-5-3-6-11-24)30(39)21-37-20-25-12-9-15-27(18-25)33(34,35)36/h3-18,29-30,37,39H,19-21H2,1-2H3,(H,38,40)/t29-,30+/m0/s1
InChIKeySFGDCEMJEDOVKQ-XZWHSSHBSA-N
XLogP6.48
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxy-4-{2-[(2-hydroxyethyl)(2-phenylpropan-2-yl)carbamoyl]phenyl}butyl)-N-(2-hydroxyethyl)-5-methyl-N-(2-phenylpropan-2-yl)benzamide
CID 461065
N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Iodobenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide
CID 11628951
N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
CID 11707063
3-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109352
N'-[(1s,2r)-2-[(2r,4s)-4-Benzylpiperidin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide
CID 24808496
Antimalarial agent 20
CID 71521073
DMPC Cyclic Urea 45
CID 5327202
Hydroxylethylamine scaffold 69
CID 6539334
1-N-[(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644703
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644705
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[(1S)-1-phenylethyl]amino}butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644707
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[(1R)-1-phenylethyl]amino}butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644708

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide (CID 160818703) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide is Cc1ccc(-c2ccccc2)c(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide?
The InChIKey is SFGDCEMJEDOVKQ-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H33F3N2O2/c1-22-16-17-28(26-13-7-4-8-14-26)23(2)31(22)32(40)38-29(19-24-10-5-3-6-11-24)30(39)21-37-20-25-12-9-15-27(18-25)33(34,35)36/h3-18,29-30,37,39H,19-21H2,1-2H3,(H,38,40)/t29-,30+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide has a molecular weight of 546.63 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2,6-dimethyl-3-phenylbenzamide is sourced from PubChem (CID 160818703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).