N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine

C31H37F6N7O2 — CID 159912545

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine
SMILESCN1CCN(c2ncc(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Oc3ccccc3)n2)CC1.CN1CCNCC1
InChIInChI=1S/C26H25F6N5O2.C5H12N2/c1-35-8-10-37(11-9-35)24-33-15-21(22(34-24)39-20-6-4-3-5-7-20)23(38)36(2)16-17-12-18(25(27,28)29)14-19(13-17)26(30,31)32;1-7-4-2-6-3-5-7/h3-7,12-15H,8-11,16H2,1-2H3;6H,2-5H2,1H3
InChIKeyNXJAIHVIVVZGGL-UHFFFAOYSA-N
MW653.67 g/mol
LogP4.85
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine (PubChem CID 159912545) has the molecular formula C31H37F6N7O2 and a molecular weight of 653.67 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine
PubChem CID159912545
Molecular FormulaC31H37F6N7O2
Molecular Weight653.67 g/mol
Exact Mass653.29
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine
SMILESCN1CCN(c2ncc(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Oc3ccccc3)n2)CC1.CN1CCNCC1
InChIInChI=1S/C26H25F6N5O2.C5H12N2/c1-35-8-10-37(11-9-35)24-33-15-21(22(34-24)39-20-6-4-3-5-7-20)23(38)36(2)16-17-12-18(25(27,28)29)14-19(13-17)26(30,31)32;1-7-4-2-6-3-5-7/h3-7,12-15H,8-11,16H2,1-2H3;6H,2-5H2,1H3
InChIKeyNXJAIHVIVVZGGL-UHFFFAOYSA-N
XLogP4.85
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.67
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide
CID 90855108
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 91604342
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine
CID 162250393
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine
CID 160692054
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 87927705
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 54174725
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide
CID 57025212
N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 54364079
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide
CID 57072098
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 139298129
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine
CID 160738074
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
CID 171924884

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine (CID 159912545) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine is CN1CCN(c2ncc(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Oc3ccccc3)n2)CC1.CN1CCNCC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine?
The InChIKey is NXJAIHVIVVZGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N5O2.C5H12N2/c1-35-8-10-37(11-9-35)24-33-15-21(22(34-24)39-20-6-4-3-5-7-20)23(38)36(2)16-17-12-18(25(27,28)29)14-19(13-17)26(30,31)32;1-7-4-2-6-3-5-7/h3-7,12-15H,8-11,16H2,1-2H3;6H,2-5H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine has a molecular weight of 653.67 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine is sourced from PubChem (CID 159912545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).