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

C32H38F3N3O4 — CID 10232050

IUPAC1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C32H38F3N3O4/c1-3-17-38(18-4-2)31(41)25-15-10-14-24(20-25)30(40)37-27(19-23-11-6-5-7-12-23)28(39)22-36-21-26-13-8-9-16-29(26)42-32(33,34)35/h5-16,20,27-28,36,39H,3-4,17-19,21-22H2,1-2H3,(H,37,40)/t27-,28+/m0/s1
InChIKeyFJHJRXGQMCCPAO-WUFINQPMSA-N
MW585.67 g/mol
LogP5.34
Rot. Bonds15

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

1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 10232050) has the molecular formula C32H38F3N3O4 and a molecular weight of 585.67 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID10232050
Molecular FormulaC32H38F3N3O4
Molecular Weight585.67 g/mol
Exact Mass585.28
IUPAC Name1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C32H38F3N3O4/c1-3-17-38(18-4-2)31(41)25-15-10-14-24(20-25)30(40)37-27(19-23-11-6-5-7-12-23)28(39)22-36-21-26-13-8-9-16-29(26)42-32(33,34)35/h5-16,20,27-28,36,39H,3-4,17-19,21-22H2,1-2H3,(H,37,40)/t27-,28+/m0/s1
InChIKeyFJHJRXGQMCCPAO-WUFINQPMSA-N
XLogP5.34
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 10232050) is 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is FJHJRXGQMCCPAO-WUFINQPMSA-N. The full InChI is InChI=1S/C32H38F3N3O4/c1-3-17-38(18-4-2)31(41)25-15-10-14-24(20-25)30(40)37-27(19-23-11-6-5-7-12-23)28(39)22-36-21-26-13-8-9-16-29(26)42-32(33,34)35/h5-16,20,27-28,36,39H,3-4,17-19,21-22H2,1-2H3,(H,37,40)/t27-,28+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 585.67 g/mol, XLogP of 5.34, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 10232050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).