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

C25H17ClF4N4O — CID 58397200

IUPAC3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C25H17ClF4N4O/c1-14-4-5-17(34-24(35)19-11-16(25(28,29)30)12-20(26)23(19)27)9-15(14)10-22-18(3-2-7-32-22)21-6-8-31-13-33-21/h2-9,11-13H,10H2,1H3,(H,34,35)
InChIKeyGBDJJCREURYKEO-UHFFFAOYSA-N
MW500.88 g/mol
LogP6.50
Rot. Bonds5

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

3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 58397200) has the molecular formula C25H17ClF4N4O and a molecular weight of 500.88 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID58397200
Molecular FormulaC25H17ClF4N4O
Molecular Weight500.88 g/mol
Exact Mass500.10
IUPAC Name3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C25H17ClF4N4O/c1-14-4-5-17(34-24(35)19-11-16(25(28,29)30)12-20(26)23(19)27)9-15(14)10-22-18(3-2-7-32-22)21-6-8-31-13-33-21/h2-9,11-13H,10H2,1H3,(H,34,35)
InChIKeyGBDJJCREURYKEO-UHFFFAOYSA-N
XLogP6.50
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.88
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bafetinib
CID 11387605
2,4-Bisanilinopyrimidine, 10
CID 44139710
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, 18
CID 16118193
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide (CID 58397200) is 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1Cc1ncccc1-c1ccncn1.
What is the InChIKey of 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is GBDJJCREURYKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF4N4O/c1-14-4-5-17(34-24(35)19-11-16(25(28,29)30)12-20(26)23(19)27)9-15(14)10-22-18(3-2-7-32-22)21-6-8-31-13-33-21/h2-9,11-13H,10H2,1H3,(H,34,35).
What are the key properties of 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide?
3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 500.88 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58397200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).