3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide

C32H31F3N4O4 — CID 56847439

IUPAC3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCc1ccccn1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C32H31F3N4O4/c33-32(34,35)43-27-14-6-10-23(16-27)19-36-21-29(40)28(17-22-8-2-1-3-9-22)39-31(42)25-12-7-11-24(18-25)30(41)38-20-26-13-4-5-15-37-26/h1-16,18,28-29,36,40H,17,19-21H2,(H,38,41)(H,39,42)/t28-,29+/m0/s1
InChIKeyLEUCIOSEBHUUSV-URLMMPGGSA-N
MW592.62 g/mol
LogP4.40
Rot. Bonds13

About 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide

3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide (PubChem CID 56847439) has the molecular formula C32H31F3N4O4 and a molecular weight of 592.62 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
PubChem CID56847439
Molecular FormulaC32H31F3N4O4
Molecular Weight592.62 g/mol
Exact Mass592.23
IUPAC Name3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCc1ccccn1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C32H31F3N4O4/c33-32(34,35)43-27-14-6-10-23(16-27)19-36-21-29(40)28(17-22-8-2-1-3-9-22)39-31(42)25-12-7-11-24(18-25)30(41)38-20-26-13-4-5-15-37-26/h1-16,18,28-29,36,40H,17,19-21H2,(H,38,41)(H,39,42)/t28-,29+/m0/s1
InChIKeyLEUCIOSEBHUUSV-URLMMPGGSA-N
XLogP4.40
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide with MolForge

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Related Compounds

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6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
2-pyridylmethyl N-[2-[[(1S,3S,4S)-1-benzyl-3-hydroxy-4-[(3-hydroxybenzoyl)amino]-5-phenyl-pentyl]carbamoyl]phenyl]carbamate
CID 471263
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-(4-{[3-(4-methoxy-phenyl)-pyridine-2-carbonyl]-amino}-phenyl)-propionic acid
CID 44376358
methyl N-[(1S)-1-[[(1S,2S,4R)-2-hydroxy-5-[[(1S,2R,6R)-2-hydroxy-6-methyl-cyclohexyl]amino]-1-[[4-(6-methoxy-3-pyridyl)phenyl]methyl]-5-oxo-4-[[3-(trifluoromethoxy)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 71518717
2-{3-Hydroxy-2-[(pyridin-3-ylmethyl)amino]propyl}-6-methoxy-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carbonitrile
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5-(3,5-dimethylphenyl)-N-[(3-methoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide
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N-({1-[4-Hydroxy-4-(5-methoxy-pyridin-2-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
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CID 54755602

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide (CID 56847439) is 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide is O=C(NCc1ccccn1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
The InChIKey is LEUCIOSEBHUUSV-URLMMPGGSA-N. The full InChI is InChI=1S/C32H31F3N4O4/c33-32(34,35)43-27-14-6-10-23(16-27)19-36-21-29(40)28(17-22-8-2-1-3-9-22)39-31(42)25-12-7-11-24(18-25)30(41)38-20-26-13-4-5-15-37-26/h1-16,18,28-29,36,40H,17,19-21H2,(H,38,41)(H,39,42)/t28-,29+/m0/s1.
What are the key properties of 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide?
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide has a molecular weight of 592.62 g/mol, XLogP of 4.40, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 56847439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).