N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide

C27H25ClF6N4O3 — CID 54330064

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1nc(OCCN2CCOCC2)ncc1-c1ccccc1Cl
InChIInChI=1S/C27H25ClF6N4O3/c1-37(16-17-12-18(26(29,30)31)14-19(13-17)27(32,33)34)24(39)23-21(20-4-2-3-5-22(20)28)15-35-25(36-23)41-11-8-38-6-9-40-10-7-38/h2-5,12-15H,6-11,16H2,1H3
InChIKeySXRWTMMFCQMHKX-UHFFFAOYSA-N
MW602.96 g/mol
LogP5.82
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide (PubChem CID 54330064) has the molecular formula C27H25ClF6N4O3 and a molecular weight of 602.96 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide
PubChem CID54330064
Molecular FormulaC27H25ClF6N4O3
Molecular Weight602.96 g/mol
Exact Mass602.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1nc(OCCN2CCOCC2)ncc1-c1ccccc1Cl
InChIInChI=1S/C27H25ClF6N4O3/c1-37(16-17-12-18(26(29,30)31)14-19(13-17)27(32,33)34)24(39)23-21(20-4-2-3-5-22(20)28)15-35-25(36-23)41-11-8-38-6-9-40-10-7-38/h2-5,12-15H,6-11,16H2,1H3
InChIKeySXRWTMMFCQMHKX-UHFFFAOYSA-N
XLogP5.82
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.96
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-2-(4-methylpiperazin-1-yl)-5-o-tolylpyrimidine-4-carboxamide
CID 44409008
US9415055, (+)2-chloro-N-[2-morpholino-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 73672101
US9415055, (+)2-chloro-N-[2-morpholino-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 73672214
2-chloro-3-fluoro-N-(2-morpholino-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethyl)benzamide
CID 73672708
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281292
US9415055, (+)2-chloro-N-[2-[2-(difluoromethyl)pyrimidin-5-yl]-2-morpholino-ethyl]benzamide
CID 117869871
2-(4-Amino-4-methyl-piperidin-1-yl)-5-(2-chloro-3-trifluoromethyl-phenyl)-6-methyl-pyrimidine-4-carboxylic acid amide
CID 155089478
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-(2-methylphenyl)pyrimidine-4-carboxamide
CID 9915256
5-(2-Chloro-phenyl)-2-(4-methyl-piperazin-1-yl)-pyrimidine-4-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 11180626
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-5-naphthalen-1-ylpyrimidine-4-carboxamide
CID 44215299
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]-N-methylpyrimidine-5-carboxamide
CID 44215300
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-2-[3-(dimethylamino)propoxy]-N-methylpyrimidine-5-carboxamide
CID 44215301

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide (CID 54330064) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1nc(OCCN2CCOCC2)ncc1-c1ccccc1Cl.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide?
The InChIKey is SXRWTMMFCQMHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF6N4O3/c1-37(16-17-12-18(26(29,30)31)14-19(13-17)27(32,33)34)24(39)23-21(20-4-2-3-5-22(20)28)15-35-25(36-23)41-11-8-38-6-9-40-10-7-38/h2-5,12-15H,6-11,16H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide has a molecular weight of 602.96 g/mol, XLogP of 5.82, 8 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]-5-(2-chlorophenyl)-N-methyl-2-(2-morpholin-4-ylethoxy)pyrimidine-4-carboxamide is sourced from PubChem (CID 54330064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).