1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile

C32H38F3N5O2 — CID 129104848

IUPAC1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(C#N)CC5)CC4)cc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C32H38F3N5O2/c1-2-22-19-37-31(38-20-22)40-15-11-24(12-16-40)21-42-29-8-7-27(17-28(29)32(33,34)35)25-3-5-26(6-4-25)30(41)39-13-9-23(18-36)10-14-39/h3,7-8,17,19-20,23-24,26H,2,4-6,9-16,21H2,1H3
InChIKeyKKPFKEPOYWPDHN-UHFFFAOYSA-N
MW581.68 g/mol
LogP6.30
Rot. Bonds7

About 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile

1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 129104848) has the molecular formula C32H38F3N5O2 and a molecular weight of 581.68 g/mol. Its IUPAC name is 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
PubChem CID129104848
Molecular FormulaC32H38F3N5O2
Molecular Weight581.68 g/mol
Exact Mass581.30
IUPAC Name1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile
SMILESCCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(C#N)CC5)CC4)cc3C(F)(F)F)CC2)nc1
InChIInChI=1S/C32H38F3N5O2/c1-2-22-19-37-31(38-20-22)40-15-11-24(12-16-40)21-42-29-8-7-27(17-28(29)32(33,34)35)25-3-5-26(6-4-25)30(41)39-13-9-23(18-36)10-14-39/h3,7-8,17,19-20,23-24,26H,2,4-6,9-16,21H2,1H3
InChIKeyKKPFKEPOYWPDHN-UHFFFAOYSA-N
XLogP6.30
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azetidin-1yl)-2-(2,6-difluoro-4-{2[(1S,2R)-2-{1-[5-(methoxylmethyl)pyrimidin-2yl]piperidin-4-yl}cyclopropyl]ethoxyl}phenyl)ethanone
CID 89584034
1-(azetidin-1yl)-2-(2-fluoro-4-{2[(1S,2R)-2-{1-[5-(methoxylmethyl)pyrimidin-2yl]piperidin-4-yl}cyclopropyl]ethoxyl}phenyl)ethanone
CID 89584118
1-(azetidin-1-yl)-2-[4-(2-{(1S,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl}ethoxy)-2-fluorophenyl]ethanone
CID 117678530
2-[4-[2-[(1S,2R)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-piperidin-1-ylethanone
CID 89584050
(3,3-Difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone
CID 71457626
US11203600, Example 183
CID 142475995
(E)-3-(2-methoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 145974518
(E)-3-(4-methoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 145976142
(3,3-Difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
CID 126640175
2-(4-ethoxyphenyl)-N-((1-(5-fluoropyrimidin-2-yl)piperidin-4-yl)methyl)acetamide
CID 91814090
1-(4-Pyrimidin-2-ylpiperazin-1-yl)-2-[2-(2,2,2-trifluoroethoxy)phenyl]ethanone
CID 21837230
3-[4-[[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]benzonitrile
CID 44610420

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile (CID 129104848) is 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile is CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(C#N)CC5)CC4)cc3C(F)(F)F)CC2)nc1.
What is the InChIKey of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is KKPFKEPOYWPDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N5O2/c1-2-22-19-37-31(38-20-22)40-15-11-24(12-16-40)21-42-29-8-7-27(17-28(29)32(33,34)35)25-3-5-26(6-4-25)30(41)39-13-9-23(18-36)10-14-39/h3,7-8,17,19-20,23-24,26H,2,4-6,9-16,21H2,1H3.
What are the key properties of 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile?
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 581.68 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 129104848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).