5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide

C26H34F3N5O2 — CID 23653580

IUPAC5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
SMILESCC[C@H]1CN(c2ccc(C(N)=O)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H34F3N5O2/c1-3-20-17-33(24-9-8-23(25(30)35)31-18(24)2)14-15-34(20)21-10-12-32(13-11-21)16-19-4-6-22(7-5-19)36-26(27,28)29/h4-9,20-21H,3,10-17H2,1-2H3,(H2,30,35)/t20-/m0/s1
InChIKeyUWXIYBOVZZNXAU-FQEVSTJZSA-N
MW505.59 g/mol
LogP3.95
Rot. Bonds7

About 5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide

5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide (PubChem CID 23653580) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
PubChem CID23653580
Molecular FormulaC26H34F3N5O2
Molecular Weight505.59 g/mol
Exact Mass505.27
IUPAC Name5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
SMILESCC[C@H]1CN(c2ccc(C(N)=O)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C26H34F3N5O2/c1-3-20-17-33(24-9-8-23(25(30)35)31-18(24)2)14-15-34(20)21-10-12-32(13-11-21)16-19-4-6-22(7-5-19)36-26(27,28)29/h4-9,20-21H,3,10-17H2,1-2H3,(H2,30,35)/t20-/m0/s1
InChIKeyUWXIYBOVZZNXAU-FQEVSTJZSA-N
XLogP3.95
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide (CID 23653580) is 5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide is CC[C@H]1CN(c2ccc(C(N)=O)nc2C)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?
The InChIKey is UWXIYBOVZZNXAU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34F3N5O2/c1-3-20-17-33(24-9-8-23(25(30)35)31-18(24)2)14-15-34(20)21-10-12-32(13-11-21)16-19-4-6-22(7-5-19)36-26(27,28)29/h4-9,20-21H,3,10-17H2,1-2H3,(H2,30,35)/t20-/m0/s1.
What are the key properties of 5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide?
5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 23653580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).