(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide

C24H30ClF3N6O — CID 166704772

IUPAC(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClF3N6O/c1-16-14-34(17(2)13-33(16)22-12-29-21(11-30-22)24(26,27)28)23(35)31-20-7-9-32(10-8-20)15-18-3-5-19(25)6-4-18/h3-6,11-12,16-17,20H,7-10,13-15H2,1-2H3,(H,31,35)/t16-,17+/m0/s1
InChIKeyHORVGIXOSHGXBZ-DLBZAZTESA-N
MW510.99 g/mol
LogP4.42
Rot. Bonds4

About (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide

(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide (PubChem CID 166704772) has the molecular formula C24H30ClF3N6O and a molecular weight of 510.99 g/mol. Its IUPAC name is (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
PubChem CID166704772
Molecular FormulaC24H30ClF3N6O
Molecular Weight510.99 g/mol
Exact Mass510.21
IUPAC Name(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClF3N6O/c1-16-14-34(17(2)13-33(16)22-12-29-21(11-30-22)24(26,27)28)23(35)31-20-7-9-32(10-8-20)15-18-3-5-19(25)6-4-18/h3-6,11-12,16-17,20H,7-10,13-15H2,1-2H3,(H,31,35)/t16-,17+/m0/s1
InChIKeyHORVGIXOSHGXBZ-DLBZAZTESA-N
XLogP4.42
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704561
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166705002
(2R,5S)-N-(1-benzylpiperidin-4-yl)-4-(6-fluoroquinoxalin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704745
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
(1-benzylpiperidin-4-yl) (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704879
(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 166071529
(2R,6S)-N-[1-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 170258631
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46643597
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide
CID 18121065
(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704553
(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 166704456

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The IUPAC name of (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide (CID 166704772) is (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)[C@@H](C)CN1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
The InChIKey is HORVGIXOSHGXBZ-DLBZAZTESA-N. The full InChI is InChI=1S/C24H30ClF3N6O/c1-16-14-34(17(2)13-33(16)22-12-29-21(11-30-22)24(26,27)28)23(35)31-20-7-9-32(10-8-20)15-18-3-5-19(25)6-4-18/h3-6,11-12,16-17,20H,7-10,13-15H2,1-2H3,(H,31,35)/t16-,17+/m0/s1.
What are the key properties of (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide?
(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide has a molecular weight of 510.99 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166704772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).