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

C24H16ClF4N5O — CID 11684779

IUPAC3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C24H16ClF4N5O/c1-13-4-5-15(33-23(35)17-9-14(24(27,28)29)10-18(25)21(17)26)11-20(13)34-22-16(3-2-7-31-22)19-6-8-30-12-32-19/h2-12H,1H3,(H,31,34)(H,33,35)
InChIKeyYHHWPFIOOMAMOF-UHFFFAOYSA-N
MW501.87 g/mol
LogP6.65
Rot. Bonds5

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

3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 11684779) has the molecular formula C24H16ClF4N5O and a molecular weight of 501.87 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID11684779
Molecular FormulaC24H16ClF4N5O
Molecular Weight501.87 g/mol
Exact Mass501.10
IUPAC Name3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C24H16ClF4N5O/c1-13-4-5-15(33-23(35)17-9-14(24(27,28)29)10-18(25)21(17)26)11-20(13)34-22-16(3-2-7-31-22)19-6-8-30-12-32-19/h2-12H,1H3,(H,31,34)(H,33,35)
InChIKeyYHHWPFIOOMAMOF-UHFFFAOYSA-N
XLogP6.65
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.87
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide (CID 11684779) is 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is YHHWPFIOOMAMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N5O/c1-13-4-5-15(33-23(35)17-9-14(24(27,28)29)10-18(25)21(17)26)11-20(13)34-22-16(3-2-7-31-22)19-6-8-30-12-32-19/h2-12H,1H3,(H,31,34)(H,33,35).
What are the key properties of 3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide?
3-chloro-2-fluoro-N-[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 501.87 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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)amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11684779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).