N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide

C27H27F3N6O2 — CID 25172468

IUPACN-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cncc(-c2cn(-c3cc(NC(=O)c4cc(CNC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C27H27F3N6O2/c1-16(2)32-12-18-7-19(9-21(8-18)27(28,29)30)26(37)33-22-6-5-17(3)25(11-22)36-15-24(34-35-36)20-10-23(38-4)14-31-13-20/h5-11,13-16,32H,12H2,1-4H3,(H,33,37)
InChIKeyPQLDTYLNUHPPFV-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.42
Rot. Bonds8

About N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide

N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 25172468) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
PubChem CID25172468
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC NameN-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
SMILESCOc1cncc(-c2cn(-c3cc(NC(=O)c4cc(CNC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C27H27F3N6O2/c1-16(2)32-12-18-7-19(9-21(8-18)27(28,29)30)26(37)33-22-6-5-17(3)25(11-22)36-15-24(34-35-36)20-10-23(38-4)14-31-13-20/h5-11,13-16,32H,12H2,1-4H3,(H,33,37)
InChIKeyPQLDTYLNUHPPFV-UHFFFAOYSA-N
XLogP5.42
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide 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-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide (CID 25172468) is N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide is COc1cncc(-c2cn(-c3cc(NC(=O)c4cc(CNC(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1.
What is the InChIKey of N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide?
The InChIKey is PQLDTYLNUHPPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-16(2)32-12-18-7-19(9-21(8-18)27(28,29)30)26(37)33-22-6-5-17(3)25(11-22)36-15-24(34-35-36)20-10-23(38-4)14-31-13-20/h5-11,13-16,32H,12H2,1-4H3,(H,33,37).
What are the key properties of N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide?
N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 524.55 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25172468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).