(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide

C26H35F3N6O — CID 129105261

IUPAC(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)nc2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H35F3N6O/c1-19-16-34(23-14-31-24(32-15-23)26(27,28)29)17-20(2)35(19)25(36)30-11-8-21-9-12-33(13-10-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21H,8-13,16-18H2,1-2H3,(H,30,36)/t19-,20+
InChIKeyWTNHCZORDQEROL-BGYRXZFFSA-N
MW504.60 g/mol
LogP4.41
Rot. Bonds6

About (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide

(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide (PubChem CID 129105261) has the molecular formula C26H35F3N6O and a molecular weight of 504.60 g/mol. Its IUPAC name is (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
PubChem CID129105261
Molecular FormulaC26H35F3N6O
Molecular Weight504.60 g/mol
Exact Mass504.28
IUPAC Name(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)nc2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H35F3N6O/c1-19-16-34(23-14-31-24(32-15-23)26(27,28)29)17-20(2)35(19)25(36)30-11-8-21-9-12-33(13-10-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21H,8-13,16-18H2,1-2H3,(H,30,36)/t19-,20+
InChIKeyWTNHCZORDQEROL-BGYRXZFFSA-N
XLogP4.41
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(pyrimidin-5-yl)piperazine-1-carboxamide
CID 11689938
Piperazine-1-carboxamide, 4
CID 2741409
Pyrido[2,3-d]pyrimidin-7-one 12
CID 5330339
1-(2-Methyl-4-Phenyl-Pyrimidin-5-Yl)-3-Pyridin-2-Yl-Urea
CID 117967567
3-[4-[(4,4-Dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 156596352
N-[4-(trifluoromethyl)phenyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrimidin-5-amine
CID 76328292
N-(4-Isopropylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 10023408
(R)-2-methyl-N-(4-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxamide
CID 10296445
{4-[2-(4-Pyridin-3-yl-piperazin-1-yl)-ethyl]-cyclohexyl}-pyrimidin-2-yl-amine
CID 10713960
Pyrimidin-2-yl-(4-{2-[4-(3-trifluoromethyl-phenyl)-piperazin-1-yl]-ethyl}-cyclohexyl)-amine
CID 10765237

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?
The IUPAC name of (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide (CID 129105261) is (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide.
What is the SMILES notation for (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?
The canonical SMILES for (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2cnc(C(F)(F)F)nc2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?
The InChIKey is WTNHCZORDQEROL-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H35F3N6O/c1-19-16-34(23-14-31-24(32-15-23)26(27,28)29)17-20(2)35(19)25(36)30-11-8-21-9-12-33(13-10-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21H,8-13,16-18H2,1-2H3,(H,30,36)/t19-,20+.
What are the key properties of (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?
(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 129105261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).