N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide

C27H26F7N5O — CID 57072098

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3ccc(F)cc3)n2)C[C@H](C)N1
InChIInChI=1S/C27H26F7N5O/c1-15-12-39(13-16(2)36-15)25-35-11-22(23(37-25)18-4-6-21(28)7-5-18)24(40)38(3)14-17-8-19(26(29,30)31)10-20(9-17)27(32,33)34/h4-11,15-16,36H,12-14H2,1-3H3/t15-,16+
InChIKeyPJYITLKWSDANEA-IYBDPMFKSA-N
MW569.53 g/mol
LogP5.78
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide (PubChem CID 57072098) has the molecular formula C27H26F7N5O and a molecular weight of 569.53 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide
PubChem CID57072098
Molecular FormulaC27H26F7N5O
Molecular Weight569.53 g/mol
Exact Mass569.20
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide
SMILESC[C@@H]1CN(c2ncc(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3ccc(F)cc3)n2)C[C@H](C)N1
InChIInChI=1S/C27H26F7N5O/c1-15-12-39(13-16(2)36-15)25-35-11-22(23(37-25)18-4-6-21(28)7-5-18)24(40)38(3)14-17-8-19(26(29,30)31)10-20(9-17)27(32,33)34/h4-11,15-16,36H,12-14H2,1-3H3/t15-,16+
InChIKeyPJYITLKWSDANEA-IYBDPMFKSA-N
XLogP5.78
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bafetinib
CID 11387605
Imnopitant
CID 9808518
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
Aminopyrimidine amide, 18
CID 16118193
4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
CID 66763327
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
Unii-zsa4DW7ldj
CID 53354771
4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
Type II inhibitor, 2
CID 11518032
(S)-N-(2-(3-aminopiperidin-1-yl)-5-(trifluoromethyl)phenyl)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-fluorobenzamide
CID 11526166
Alkynylpyrimidine amide 6i
CID 11627419
(R)-5-(2-(2-aminopyrimidin-5-yl)ethynyl)-N-(2-(3-(dimethylamino)pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl)-2-fluorobenzamide
CID 11642023

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide (CID 57072098) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide is C[C@@H]1CN(c2ncc(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3ccc(F)cc3)n2)C[C@H](C)N1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide?
The InChIKey is PJYITLKWSDANEA-IYBDPMFKSA-N. The full InChI is InChI=1S/C27H26F7N5O/c1-15-12-39(13-16(2)36-15)25-35-11-22(23(37-25)18-4-6-21(28)7-5-18)24(40)38(3)14-17-8-19(26(29,30)31)10-20(9-17)27(32,33)34/h4-11,15-16,36H,12-14H2,1-3H3/t15-,16+.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide has a molecular weight of 569.53 g/mol, XLogP of 5.78, 5 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]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 57072098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).