N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

C17H17ClF3N5O — CID 109253974

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C17H17ClF3N5O/c1-25-4-6-26(7-5-25)16-22-9-11(10-23-16)15(27)24-12-2-3-14(18)13(8-12)17(19,20)21/h2-3,8-10H,4-7H2,1H3,(H,24,27)
InChIKeyCUKRLRULPLZWIG-UHFFFAOYSA-N
MW399.80 g/mol
LogP3.15
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 109253974) has the molecular formula C17H17ClF3N5O and a molecular weight of 399.80 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID109253974
Molecular FormulaC17H17ClF3N5O
Molecular Weight399.80 g/mol
Exact Mass399.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cn2)CC1
InChIInChI=1S/C17H17ClF3N5O/c1-25-4-6-26(7-5-25)16-22-9-11(10-23-16)15(27)24-12-2-3-14(18)13(8-12)17(19,20)21/h2-3,8-10H,4-7H2,1H3,(H,24,27)
InChIKeyCUKRLRULPLZWIG-UHFFFAOYSA-N
XLogP3.15
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168617
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methylpiperazin-1-yl)pyrazine-2-carboxamide
CID 109278398
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253975
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
N-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253945
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152591
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(diethylamino)pyrimidine-5-carboxamide
CID 109262564
[2-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 109253801
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253915
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109254821
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-piperidin-1-ylpyridine-3-carboxamide
CID 109226611

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 109253974) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is CN1CCN(c2ncc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cn2)CC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is CUKRLRULPLZWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O/c1-25-4-6-26(7-5-25)16-22-9-11(10-23-16)15(27)24-12-2-3-14(18)13(8-12)17(19,20)21/h2-3,8-10H,4-7H2,1H3,(H,24,27).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 399.80 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109253974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).