1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

C31H32F3N5O3S — CID 25175846

IUPAC1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3ccc(C(F)(F)F)nc3)c2)n1
InChIInChI=1S/C31H32F3N5O3S/c1-20-19-43-28(36-20)18-39(3)30(42)23-11-7-10-22(15-23)29(41)37-25(14-21-8-5-4-6-9-21)26(40)17-38(2)24-12-13-27(35-16-24)31(32,33)34/h4-13,15-16,19,25-26,40H,14,17-18H2,1-3H3,(H,37,41)/t25-,26+/m0/s1
InChIKeyJUDIMAKDYKQKMV-IZZNHLLZSA-N
MW611.69 g/mol
LogP4.98
Rot. Bonds11

About 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (PubChem CID 25175846) has the molecular formula C31H32F3N5O3S and a molecular weight of 611.69 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
PubChem CID25175846
Molecular FormulaC31H32F3N5O3S
Molecular Weight611.69 g/mol
Exact Mass611.22
IUPAC Name1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3ccc(C(F)(F)F)nc3)c2)n1
InChIInChI=1S/C31H32F3N5O3S/c1-20-19-43-28(36-20)18-39(3)30(42)23-11-7-10-22(15-23)29(41)37-25(14-21-8-5-4-6-9-21)26(40)17-38(2)24-12-13-27(35-16-24)31(32,33)34/h4-13,15-16,19,25-26,40H,14,17-18H2,1-3H3,(H,37,41)/t25-,26+/m0/s1
InChIKeyJUDIMAKDYKQKMV-IZZNHLLZSA-N
XLogP4.98
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.69
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide (CID 25175846) is 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is Cc1csc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(C)c3ccc(C(F)(F)F)nc3)c2)n1.
What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
The InChIKey is JUDIMAKDYKQKMV-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H32F3N5O3S/c1-20-19-43-28(36-20)18-39(3)30(42)23-11-7-10-22(15-23)29(41)37-25(14-21-8-5-4-6-9-21)26(40)17-38(2)24-12-13-27(35-16-24)31(32,33)34/h4-13,15-16,19,25-26,40H,14,17-18H2,1-3H3,(H,37,41)/t25-,26+/m0/s1.
What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide?
1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide has a molecular weight of 611.69 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S,3R)-3-hydroxy-4-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 25175846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).