[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C25H27ClF3N5O — CID 71581875

IUPAC[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21
InChIInChI=1S/C25H27ClF3N5O/c1-16(19-6-4-17(26)13-20(19)25(27,28)29)34-15-31-21-7-5-18(14-23(21)34)32-9-11-33(12-10-32)24(35)22-3-2-8-30-22/h4-7,13-16,22,30H,2-3,8-12H2,1H3/t16-,22-/m1/s1
InChIKeyXLHOWKMQSAJVPL-OPAMFIHVSA-N
MW505.97 g/mol
LogP4.72
Rot. Bonds4

About [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 71581875) has the molecular formula C25H27ClF3N5O and a molecular weight of 505.97 g/mol. Its IUPAC name is [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID71581875
Molecular FormulaC25H27ClF3N5O
Molecular Weight505.97 g/mol
Exact Mass505.19
IUPAC Name[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21
InChIInChI=1S/C25H27ClF3N5O/c1-16(19-6-4-17(26)13-20(19)25(27,28)29)34-15-31-21-7-5-18(14-23(21)34)32-9-11-33(12-10-32)24(35)22-3-2-8-30-22/h4-7,13-16,22,30H,2-3,8-12H2,1H3/t16-,22-/m1/s1
InChIKeyXLHOWKMQSAJVPL-OPAMFIHVSA-N
XLogP4.72
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.97
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 71581875) is [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is C[C@H](c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.
What is the InChIKey of [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is XLHOWKMQSAJVPL-OPAMFIHVSA-N. The full InChI is InChI=1S/C25H27ClF3N5O/c1-16(19-6-4-17(26)13-20(19)25(27,28)29)34-15-31-21-7-5-18(14-23(21)34)32-9-11-33(12-10-32)24(35)22-3-2-8-30-22/h4-7,13-16,22,30H,2-3,8-12H2,1H3/t16-,22-/m1/s1.
What are the key properties of [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 505.97 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 71581875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).