3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide

C27H35F3N4O2 — CID 143334655

IUPAC3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide
SMILESCC(C)CCNC(=O)C1(C)CN2C=CC=CC2=C(N2CCC(Oc3ccccc3C(F)(F)F)CC2)N1
InChIInChI=1S/C27H35F3N4O2/c1-19(2)11-14-31-25(35)26(3)18-34-15-7-6-9-22(34)24(32-26)33-16-12-20(13-17-33)36-23-10-5-4-8-21(23)27(28,29)30/h4-10,15,19-20,32H,11-14,16-18H2,1-3H3,(H,31,35)
InChIKeyIRDWNTVGOPLSKH-UHFFFAOYSA-N
MW504.60 g/mol
LogP4.63
Rot. Bonds7

About 3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide

3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide (PubChem CID 143334655) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is 3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide
PubChem CID143334655
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide
SMILESCC(C)CCNC(=O)C1(C)CN2C=CC=CC2=C(N2CCC(Oc3ccccc3C(F)(F)F)CC2)N1
InChIInChI=1S/C27H35F3N4O2/c1-19(2)11-14-31-25(35)26(3)18-34-15-7-6-9-22(34)24(32-26)33-16-12-20(13-17-33)36-23-10-5-4-8-21(23)27(28,29)30/h4-10,15,19-20,32H,11-14,16-18H2,1-3H3,(H,31,35)
InChIKeyIRDWNTVGOPLSKH-UHFFFAOYSA-N
XLogP4.63
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyclopropylethyl)-3-methyl-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91446317
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
6-[4-(2,5-difluorophenoxy)piperidin-1-yl]-N-(3-methylbutyl)pyridazine-3-carboxamide
CID 16731528
2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde
CID 90911845
tert-butyl N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-2-yl]carbamate
CID 69237558
N-(3-methylbutyl)-6-[3-[[2-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxamide
CID 67172311
5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 164906021
2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole
CID 91253125
3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazin-3-yl]phenol
CID 71083472
3-hydroxy-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-yl]piperidine-1-carboxamide
CID 110904080
methyl (2R,4R)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 98006342
methyl (2S)-4-[2-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate
CID 45075597

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of 3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide (CID 143334655) is 3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for 3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for 3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide is CC(C)CCNC(=O)C1(C)CN2C=CC=CC2=C(N2CCC(Oc3ccccc3C(F)(F)F)CC2)N1.
What is the InChIKey of 3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide?
The InChIKey is IRDWNTVGOPLSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-19(2)11-14-31-25(35)26(3)18-34-15-7-6-9-22(34)24(32-26)33-16-12-20(13-17-33)36-23-10-5-4-8-21(23)27(28,29)30/h4-10,15,19-20,32H,11-14,16-18H2,1-3H3,(H,31,35).
What are the key properties of 3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide?
3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylbutyl)-1-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 143334655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).