4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C26H20F3N7OS — CID 54582045

IUPAC4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-c3cn(C)nn3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C26H20F3N7OS/c1-15-5-6-16(10-21(15)32-25-33-23(14-38-25)17-4-3-7-30-12-17)24(37)31-20-9-18(22-13-36(2)35-34-22)8-19(11-20)26(27,28)29/h3-14H,1-2H3,(H,31,37)(H,32,33)
InChIKeyUDAPJMBKYNTXRB-UHFFFAOYSA-N
MW535.56 g/mol
LogP6.32
Rot. Bonds6

About 4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 54582045) has the molecular formula C26H20F3N7OS and a molecular weight of 535.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID54582045
Molecular FormulaC26H20F3N7OS
Molecular Weight535.56 g/mol
Exact Mass535.14
IUPAC Name4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-c3cn(C)nn3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C26H20F3N7OS/c1-15-5-6-16(10-21(15)32-25-33-23(14-38-25)17-4-3-7-30-12-17)24(37)31-20-9-18(22-13-36(2)35-34-22)8-19(11-20)26(27,28)29/h3-14H,1-2H3,(H,31,37)(H,32,33)
InChIKeyUDAPJMBKYNTXRB-UHFFFAOYSA-N
XLogP6.32
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 54582045) is 4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(-c3cn(C)nn3)cc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is UDAPJMBKYNTXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7OS/c1-15-5-6-16(10-21(15)32-25-33-23(14-38-25)17-4-3-7-30-12-17)24(37)31-20-9-18(22-13-36(2)35-34-22)8-19(11-20)26(27,28)29/h3-14H,1-2H3,(H,31,37)(H,32,33).
What are the key properties of 4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 535.56 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(1-methyltriazol-4-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 54582045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).