N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide

C27H28ClF6N5O2 — CID 10304237

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide
SMILESCN(C)CCNc1ncc(C(=O)N(C)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C27H28ClF6N5O2/c1-25(2,16-12-17(26(29,30)31)14-18(13-16)27(32,33)34)39(5)23(40)21-15-36-24(35-10-11-38(3)4)37-22(21)41-20-8-6-19(28)7-9-20/h6-9,12-15H,10-11H2,1-5H3,(H,35,36,37)
InChIKeyFMDYGBLYOKHPNO-UHFFFAOYSA-N
MW604.00 g/mol
LogP6.94
Rot. Bonds9

About N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide (PubChem CID 10304237) has the molecular formula C27H28ClF6N5O2 and a molecular weight of 604.00 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide
PubChem CID10304237
Molecular FormulaC27H28ClF6N5O2
Molecular Weight604.00 g/mol
Exact Mass603.18
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide
SMILESCN(C)CCNc1ncc(C(=O)N(C)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C27H28ClF6N5O2/c1-25(2,16-12-17(26(29,30)31)14-18(13-16)27(32,33)34)39(5)23(40)21-15-36-24(35-10-11-38(3)4)37-22(21)41-20-8-6-19(28)7-9-20/h6-9,12-15H,10-11H2,1-5H3,(H,35,36,37)
InChIKeyFMDYGBLYOKHPNO-UHFFFAOYSA-N
XLogP6.94
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.00
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid
CID 22674292
2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)pyrimidine-5-carboxylic acid;N',N'-dimethylethane-1,2-diamine
CID 22674291
N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide
CID 10282144
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide
CID 54244080
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 91604342
N-[4-chloro-2-(trifluoromethyl)phenyl]-6-[2-(dimethylamino)ethylamino]pyridine-3-carboxamide
CID 109153836
2-(4-chlorophenoxy)-N-[4-[2-(dimethylamino)ethylamino]phenyl]acetamide
CID 112981318
4-chloro-N-[2-(dimethylamino)ethyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71628293
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide
CID 90855108
2-[2-(dimethylamino)ethylamino]-5-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
CID 23512572
2-[3-[4-(4-chlorophenoxy)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 59486067

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide (CID 10304237) is N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide is CN(C)CCNc1ncc(C(=O)N(C)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(Oc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide?
The InChIKey is FMDYGBLYOKHPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF6N5O2/c1-25(2,16-12-17(26(29,30)31)14-18(13-16)27(32,33)34)39(5)23(40)21-15-36-24(35-10-11-38(3)4)37-22(21)41-20-8-6-19(28)7-9-20/h6-9,12-15H,10-11H2,1-5H3,(H,35,36,37).
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide has a molecular weight of 604.00 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 10304237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).