(2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

C22H26F3N3O2 — CID 24818889

IUPAC(2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1occc1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C22H26F3N3O2/c1-16-20(7-13-30-16)21(29)28-8-3-6-19(15-28)27-11-9-26(10-12-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,7,13-14,19H,3,6,8-12,15H2,1H3
InChIKeyIRKYTXOLOWERKR-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.03
Rot. Bonds3

About (2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

(2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24818889) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is (2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24818889
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name(2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1occc1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C22H26F3N3O2/c1-16-20(7-13-30-16)21(29)28-8-3-6-19(15-28)27-11-9-26(10-12-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,7,13-14,19H,3,6,8-12,15H2,1H3
InChIKeyIRKYTXOLOWERKR-UHFFFAOYSA-N
XLogP4.03
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

YM 218
CID 9917025
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1-[1-(2-Methylfuran-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 118409140
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
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CID 2811740
[5-(Tert-butyl)-2-methyl-3-furyl][4-(2-methoxyphenyl)piperazino]methanone
CID 2812051
(2,5-Dimethylfuran-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 7661798
(2,5-Dimethylfuran-3-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
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N-(4-fluorophenyl)-1-(2-methyl-3-furoyl)-3-piperidinamine
CID 24817365
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CID 25163737

Frequently Asked Questions

What is the IUPAC name of (2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 24818889) is (2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is Cc1occc1C(=O)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of (2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is IRKYTXOLOWERKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-16-20(7-13-30-16)21(29)28-8-3-6-19(15-28)27-11-9-26(10-12-27)18-5-2-4-17(14-18)22(23,24)25/h2,4-5,7,13-14,19H,3,6,8-12,15H2,1H3.
What are the key properties of (2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?
(2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 421.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylfuran-3-yl)-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24818889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).