N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

C26H24F7N5O2 — CID 91604342

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Oc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H24F7N5O2/c1-36-7-9-38(10-8-36)24-34-14-21(22(35-24)40-20-5-3-19(27)4-6-20)23(39)37(2)15-16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h3-6,11-14H,7-10,15H2,1-2H3
InChIKeyOTYSRSXAEAYNJA-UHFFFAOYSA-N
MW571.50 g/mol
LogP5.47
Rot. Bonds6

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 91604342) has the molecular formula C26H24F7N5O2 and a molecular weight of 571.50 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID91604342
Molecular FormulaC26H24F7N5O2
Molecular Weight571.50 g/mol
Exact Mass571.18
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Oc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C26H24F7N5O2/c1-36-7-9-38(10-8-36)24-34-14-21(22(35-24)40-20-5-3-19(27)4-6-20)23(39)37(2)15-16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h3-6,11-14H,7-10,15H2,1-2H3
InChIKeyOTYSRSXAEAYNJA-UHFFFAOYSA-N
XLogP5.47
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine
CID 159912545
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]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine
CID 160738074
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-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine
CID 162250393
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-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-methylpyrazin-1-yl)pyrimidine-5-carboxamide
CID 162250348
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine
CID 160692054
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]-6-(4-iodopiperazin-1-yl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
CID 139298129

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 91604342) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is CN1CCN(c2ncc(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(Oc3ccc(F)cc3)n2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is OTYSRSXAEAYNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7N5O2/c1-36-7-9-38(10-8-36)24-34-14-21(22(35-24)40-20-5-3-19(27)4-6-20)23(39)37(2)15-16-11-17(25(28,29)30)13-18(12-16)26(31,32)33/h3-6,11-14H,7-10,15H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 571.50 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 91604342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).