N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide

C16H12ClF6N3O — CID 10716588

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide
SMILESCCCc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF6N3O/c1-2-3-12-11(7-24-14(17)26-12)13(27)25-10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h4-7H,2-3H2,1H3,(H,25,27)
InChIKeyDDFXQPHXKWGYEZ-UHFFFAOYSA-N
MW411.73 g/mol
LogP5.37
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide (PubChem CID 10716588) has the molecular formula C16H12ClF6N3O and a molecular weight of 411.73 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide
PubChem CID10716588
Molecular FormulaC16H12ClF6N3O
Molecular Weight411.73 g/mol
Exact Mass411.06
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide
SMILESCCCc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF6N3O/c1-2-3-12-11(7-24-14(17)26-12)13(27)25-10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h4-7H,2-3H2,1H3,(H,25,27)
InChIKeyDDFXQPHXKWGYEZ-UHFFFAOYSA-N
XLogP5.37
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.73
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ica-069673
CID 10149311
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
Syk Inhibitor II
CID 9549296
N-(3,5-bis(trifluoromethyl)phenyl)-2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 9910975
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11689855
4-[(4-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzamide
CID 60138155
7-methyl-2-[3-(trifluoromethyl)anilino]-7,8-dihydro-6H-quinazolin-5-one
CID 665345
N-(3,5-bis(trifluoromethyl) phenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A8)
CID 76401488
2-amino-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 1487911
4-methyl-N-(2-methylphenyl)-2-(methylthio)pyrimidine-5-carboxamide
CID 20913554
N-(2,5-Dimethylphenyl)-4-methyl-2-(methylsulfanyl)pyrimidine-5-carboxamide
CID 20913556

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide (CID 10716588) is N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide is CCCc1nc(Cl)ncc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide?
The InChIKey is DDFXQPHXKWGYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF6N3O/c1-2-3-12-11(7-24-14(17)26-12)13(27)25-10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h4-7H,2-3H2,1H3,(H,25,27).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide has a molecular weight of 411.73 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-chloro-4-propylpyrimidine-5-carboxamide is sourced from PubChem (CID 10716588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).