[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate

C23H27ClF3N5O2 — CID 166705002

IUPAC[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClF3N5O2/c1-16-14-31(21-13-28-20(12-29-21)23(25,26)27)10-11-32(16)22(33)34-19-6-8-30(9-7-19)15-17-2-4-18(24)5-3-17/h2-5,12-13,16,19H,6-11,14-15H2,1H3/t16-/m1/s1
InChIKeyYOJUDDFFYJRJHN-MRXNPFEDSA-N
MW497.95 g/mol
LogP4.46
Rot. Bonds4

About [1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate

[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 166705002) has the molecular formula C23H27ClF3N5O2 and a molecular weight of 497.95 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID166705002
Molecular FormulaC23H27ClF3N5O2
Molecular Weight497.95 g/mol
Exact Mass497.18
IUPAC Name[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H27ClF3N5O2/c1-16-14-31(21-13-28-20(12-29-21)23(25,26)27)10-11-32(16)22(33)34-19-6-8-30(9-7-19)15-17-2-4-18(24)5-3-17/h2-5,12-13,16,19H,6-11,14-15H2,1H3/t16-/m1/s1
InChIKeyYOJUDDFFYJRJHN-MRXNPFEDSA-N
XLogP4.46
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704772
(1-benzylpiperidin-4-yl) (2R)-4-(5-ethylsulfonylpyrimidin-2-yl)-2-methylpiperazine-1-carboxylate
CID 170745209
(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704553
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368
(1-benzylpiperidin-4-yl) (2R,5S)-2,5-dimethyl-4-[6-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704879
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166071517
(1-benzylpiperidin-4-yl) (2R,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carboxylate
CID 166704535
(1-benzylpiperidin-4-yl) (2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 166704572
(1-benzylpiperidin-4-yl) (2R,6S)-4-(5-hydroxypyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 167450317
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] 4-chlorobenzoate;hydrochloride
CID 18919932

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of [1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate (CID 166705002) is [1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2cnc(C(F)(F)F)cn2)CCN1C(=O)OC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is YOJUDDFFYJRJHN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27ClF3N5O2/c1-16-14-31(21-13-28-20(12-29-21)23(25,26)27)10-11-32(16)22(33)34-19-6-8-30(9-7-19)15-17-2-4-18(24)5-3-17/h2-5,12-13,16,19H,6-11,14-15H2,1H3/t16-/m1/s1.
What are the key properties of [1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate?
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 497.95 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166705002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).