N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C26H28F3N9O3 — CID 131996827

IUPACN-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESCC(CCn1cc(C(=O)N[C@@H](CO)c2ccccc2)nn1)Cn1cc(C(=O)NCc2cc(C(F)(F)F)ccn2)nn1
InChIInChI=1S/C26H28F3N9O3/c1-17(8-10-37-14-22(34-35-37)25(41)32-23(16-39)18-5-3-2-4-6-18)13-38-15-21(33-36-38)24(40)31-12-20-11-19(7-9-30-20)26(27,28)29/h2-7,9,11,14-15,17,23,39H,8,10,12-13,16H2,1H3,(H,31,40)(H,32,41)/t17?,23-/m0/s1
InChIKeyAYPSJZCAPFBOOB-VXLWULRPSA-N
MW571.56 g/mol
LogP2.40
Rot. Bonds12

About N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 131996827) has the molecular formula C26H28F3N9O3 and a molecular weight of 571.56 g/mol. Its IUPAC name is N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID131996827
Molecular FormulaC26H28F3N9O3
Molecular Weight571.56 g/mol
Exact Mass571.23
IUPAC NameN-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESCC(CCn1cc(C(=O)N[C@@H](CO)c2ccccc2)nn1)Cn1cc(C(=O)NCc2cc(C(F)(F)F)ccn2)nn1
InChIInChI=1S/C26H28F3N9O3/c1-17(8-10-37-14-22(34-35-37)25(41)32-23(16-39)18-5-3-2-4-6-18)13-38-15-21(33-36-38)24(40)31-12-20-11-19(7-9-30-20)26(27,28)29/h2-7,9,11,14-15,17,23,39H,8,10,12-13,16H2,1H3,(H,31,40)(H,32,41)/t17?,23-/m0/s1
InChIKeyAYPSJZCAPFBOOB-VXLWULRPSA-N
XLogP2.40
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.56
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 131996827) is N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is CC(CCn1cc(C(=O)N[C@@H](CO)c2ccccc2)nn1)Cn1cc(C(=O)NCc2cc(C(F)(F)F)ccn2)nn1.
What is the InChIKey of N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is AYPSJZCAPFBOOB-VXLWULRPSA-N. The full InChI is InChI=1S/C26H28F3N9O3/c1-17(8-10-37-14-22(34-35-37)25(41)32-23(16-39)18-5-3-2-4-6-18)13-38-15-21(33-36-38)24(40)31-12-20-11-19(7-9-30-20)26(27,28)29/h2-7,9,11,14-15,17,23,39H,8,10,12-13,16H2,1H3,(H,31,40)(H,32,41)/t17?,23-/m0/s1.
What are the key properties of N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 571.56 g/mol, XLogP of 2.40, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-hydroxy-1-phenylethyl]-1-[3-methyl-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 131996827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).