2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide

C25H18ClF3N4O — CID 58396902

IUPAC2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Cl)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C25H18ClF3N4O/c1-15-4-6-18(33-24(34)20-13-17(25(27,28)29)5-7-21(20)26)11-16(15)12-23-19(3-2-9-31-23)22-8-10-30-14-32-22/h2-11,13-14H,12H2,1H3,(H,33,34)
InChIKeyIPIHXGWECJCGKQ-UHFFFAOYSA-N
MW482.89 g/mol
LogP6.36
Rot. Bonds5

About 2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 58396902) has the molecular formula C25H18ClF3N4O and a molecular weight of 482.89 g/mol. Its IUPAC name is 2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID58396902
Molecular FormulaC25H18ClF3N4O
Molecular Weight482.89 g/mol
Exact Mass482.11
IUPAC Name2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Cl)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C25H18ClF3N4O/c1-15-4-6-18(33-24(34)20-13-17(25(27,28)29)5-7-21(20)26)11-16(15)12-23-19(3-2-9-31-23)22-8-10-30-14-32-22/h2-11,13-14H,12H2,1H3,(H,33,34)
InChIKeyIPIHXGWECJCGKQ-UHFFFAOYSA-N
XLogP6.36
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.89
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bafetinib
CID 11387605
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminopyrimidine amide, 13b
CID 16118737
Aminoquinazoline amide, 35
CID 25138148
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
Type II inhibitor, 2
CID 11518032
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 11648060
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide (CID 58396902) is 2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccc2Cl)cc1Cc1ncccc1-c1ccncn1.
What is the InChIKey of 2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is IPIHXGWECJCGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O/c1-15-4-6-18(33-24(34)20-13-17(25(27,28)29)5-7-21(20)26)11-16(15)12-23-19(3-2-9-31-23)22-8-10-30-14-32-22/h2-11,13-14H,12H2,1H3,(H,33,34).
What are the key properties of 2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 482.89 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).