N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide

C27H29F3N2O2 — CID 71716996

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C27H29F3N2O2/c1-26(2,21-13-7-4-8-14-21)31-18-24(33)23(16-19-10-5-3-6-11-19)32-25(34)20-12-9-15-22(17-20)27(28,29)30/h3-15,17,23-24,31,33H,16,18H2,1-2H3,(H,32,34)/t23-,24+/m0/s1
InChIKeyWQGJJYMTIOLVFI-BJKOFHAPSA-N
MW470.54 g/mol
LogP4.93
Rot. Bonds9

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 71716996) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID71716996
Molecular FormulaC27H29F3N2O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C27H29F3N2O2/c1-26(2,21-13-7-4-8-14-21)31-18-24(33)23(16-19-10-5-3-6-11-19)32-25(34)20-12-9-15-22(17-20)27(28,29)30/h3-15,17,23-24,31,33H,16,18H2,1-2H3,(H,32,34)/t23-,24+/m0/s1
InChIKeyWQGJJYMTIOLVFI-BJKOFHAPSA-N
XLogP4.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide (CID 71716996) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide is CC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WQGJJYMTIOLVFI-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-26(2,21-13-7-4-8-14-21)31-18-24(33)23(16-19-10-5-3-6-11-19)32-25(34)20-12-9-15-22(17-20)27(28,29)30/h3-15,17,23-24,31,33H,16,18H2,1-2H3,(H,32,34)/t23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 470.54 g/mol, XLogP of 4.93, 9 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-(2-phenylpropan-2-ylamino)butan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71716996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).