(4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one

C22H26F3N5O — CID 143255954

IUPAC(4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one
SMILESCc1ccc(CN2CCN([C@@H]3CN(c4cc(C(F)(F)F)nc(C)n4)CC3=O)CC2)cc1
InChIInChI=1S/C22H26F3N5O/c1-15-3-5-17(6-4-15)12-28-7-9-29(10-8-28)18-13-30(14-19(18)31)21-11-20(22(23,24)25)26-16(2)27-21/h3-6,11,18H,7-10,12-14H2,1-2H3/t18-/m1/s1
InChIKeyYCSGKIHKYCUAKM-GOSISDBHSA-N
MW433.48 g/mol
LogP2.69
Rot. Bonds4

About (4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one

(4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one (PubChem CID 143255954) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is (4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one.

Molecular Properties

Compound Name(4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one
PubChem CID143255954
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC Name(4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one
SMILESCc1ccc(CN2CCN([C@@H]3CN(c4cc(C(F)(F)F)nc(C)n4)CC3=O)CC2)cc1
InChIInChI=1S/C22H26F3N5O/c1-15-3-5-17(6-4-15)12-28-7-9-29(10-8-28)18-13-30(14-19(18)31)21-11-20(22(23,24)25)26-16(2)27-21/h3-6,11,18H,7-10,12-14H2,1-2H3/t18-/m1/s1
InChIKeyYCSGKIHKYCUAKM-GOSISDBHSA-N
XLogP2.69
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
2-(4-Methylpiperazin-1-yl)-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 4412075
1-Benzyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)urea
CID 44409613
1-Benzyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1-ethylurea
CID 44409706
N-benzyl-6-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)hexanamide
CID 44409707
2,4-Dipyrrolidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 134151245
N-(2,2-dimethylpropyl)-2,6-dimethyl-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]phenyl]methyl]pyrimidin-4-amine
CID 137641468
N-(2,2-dimethylpropyl)-2,6-dimethyl-N-[[4-[(E)-3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]pyrimidin-4-amine
CID 137644879
2-(1-benzyl-3-oxo-2-piperazinyl)-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]acetamide
CID 24790364
N-[(4-Ethylphenyl)methyl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-YL]piperidine-4-carboxamide
CID 91892480
4-Methyl-6-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pyrimidin-2-amine
CID 45876187
2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3406356

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one?
The IUPAC name of (4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one (CID 143255954) is (4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one.
What is the SMILES notation for (4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one?
The canonical SMILES for (4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one is Cc1ccc(CN2CCN([C@@H]3CN(c4cc(C(F)(F)F)nc(C)n4)CC3=O)CC2)cc1.
What is the InChIKey of (4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one?
The InChIKey is YCSGKIHKYCUAKM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-15-3-5-17(6-4-15)12-28-7-9-29(10-8-28)18-13-30(14-19(18)31)21-11-20(22(23,24)25)26-16(2)27-21/h3-6,11,18H,7-10,12-14H2,1-2H3/t18-/m1/s1.
What are the key properties of (4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one?
(4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one has a molecular weight of 433.48 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one is sourced from PubChem (CID 143255954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).