2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone

C26H27ClF3N3O3 — CID 42170395

IUPAC2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C26H27ClF3N3O3/c1-16-13-18(27)5-7-22(16)36-15-24(34)32-10-8-19(9-11-32)33-21-6-4-17(26(28,29)30)14-20(21)31-25(33)23-3-2-12-35-23/h4-7,13-14,19,23H,2-3,8-12,15H2,1H3/t23-/m1/s1
InChIKeyFYAKPYWUDIHTBB-HSZRJFAPSA-N
MW521.97 g/mol
LogP6.11
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone

2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 42170395) has the molecular formula C26H27ClF3N3O3 and a molecular weight of 521.97 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
PubChem CID42170395
Molecular FormulaC26H27ClF3N3O3
Molecular Weight521.97 g/mol
Exact Mass521.17
IUPAC Name2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C26H27ClF3N3O3/c1-16-13-18(27)5-7-22(16)36-15-24(34)32-10-8-19(9-11-32)33-21-6-4-17(26(28,29)30)14-20(21)31-25(33)23-3-2-12-35-23/h4-7,13-14,19,23H,2-3,8-12,15H2,1H3/t23-/m1/s1
InChIKeyFYAKPYWUDIHTBB-HSZRJFAPSA-N
XLogP6.11
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.97
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-[4-[2-(oxolan-2-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
CID 45181810
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-[2-(oxolan-2-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone
CID 45240203
[4-[2-(oxolan-2-yl)-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 45166623
[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 42481971
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
2-[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-1-morpholin-4-ylethanone
CID 649306
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone
CID 119621572
[1-(4-chlorophenyl)cyclopropyl]-[4-[2-[(2S)-oxolan-2-yl]benzimidazol-1-yl]piperidin-1-yl]methanone
CID 26341021
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157
2-(4-chloro-2-methylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 17173653
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone (CID 42170395) is 2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone is Cc1cc(Cl)ccc1OCC(=O)N1CCC(n2c([C@H]3CCCO3)nc3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is FYAKPYWUDIHTBB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27ClF3N3O3/c1-16-13-18(27)5-7-22(16)36-15-24(34)32-10-8-19(9-11-32)33-21-6-4-17(26(28,29)30)14-20(21)31-25(33)23-3-2-12-35-23/h4-7,13-14,19,23H,2-3,8-12,15H2,1H3/t23-/m1/s1.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone?
2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 521.97 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-1-[4-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 42170395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).