N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide

C20H22F6N6O — CID 122340217

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(N(C)C)cc(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C20H22F6N6O/c1-12-27-16(30(2)3)11-17(28-12)31-4-6-32(7-5-31)18(33)29-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h8-11H,4-7H2,1-3H3,(H,29,33)
InChIKeyOOLBPWCNURMSIV-UHFFFAOYSA-N
MW476.43 g/mol
LogP4.24
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 122340217) has the molecular formula C20H22F6N6O and a molecular weight of 476.43 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID122340217
Molecular FormulaC20H22F6N6O
Molecular Weight476.43 g/mol
Exact Mass476.18
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(N(C)C)cc(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C20H22F6N6O/c1-12-27-16(30(2)3)11-17(28-12)31-4-6-32(7-5-31)18(33)29-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h8-11H,4-7H2,1-3H3,(H,29,33)
InChIKeyOOLBPWCNURMSIV-UHFFFAOYSA-N
XLogP4.24
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122340214
N-(4-bromophenyl)-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 56919567
N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(dimethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122342618
4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-(3-fluoro-2-methylphenyl)piperazine-1-carboxamide
CID 56699954
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(diethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122335459
N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122343039
N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50753236
N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 50753181
4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50944892
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122344066
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carboxamide
CID 122336625
1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122340355

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide (CID 122340217) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide is Cc1nc(N(C)C)cc(N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is OOLBPWCNURMSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N6O/c1-12-27-16(30(2)3)11-17(28-12)31-4-6-32(7-5-31)18(33)29-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h8-11H,4-7H2,1-3H3,(H,29,33).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 476.43 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 122340217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).