[4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone

C25H29ClFN5O — CID 71581673

IUPAC[4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)CC3)cc21
InChIInChI=1S/C25H29ClFN5O/c1-17(20-7-5-18(26)14-21(20)27)32-16-29-22-8-6-19(15-24(22)32)30-10-12-31(13-11-30)25(33)23-4-2-3-9-28-23/h5-8,14-17,23,28H,2-4,9-13H2,1H3/t17-,23-/m1/s1
InChIKeyDPTYLTXUHFQGLD-UZUQRXQVSA-N
MW469.99 g/mol
LogP4.23
Rot. Bonds4

About [4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone

[4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (PubChem CID 71581673) has the molecular formula C25H29ClFN5O and a molecular weight of 469.99 g/mol. Its IUPAC name is [4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
PubChem CID71581673
Molecular FormulaC25H29ClFN5O
Molecular Weight469.99 g/mol
Exact Mass469.20
IUPAC Name[4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)CC3)cc21
InChIInChI=1S/C25H29ClFN5O/c1-17(20-7-5-18(26)14-21(20)27)32-16-29-22-8-6-19(15-24(22)32)30-10-12-31(13-11-30)25(33)23-4-2-3-9-28-23/h5-8,14-17,23,28H,2-4,9-13H2,1H3/t17-,23-/m1/s1
InChIKeyDPTYLTXUHFQGLD-UZUQRXQVSA-N
XLogP4.23
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.23
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-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The IUPAC name of [4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone (CID 71581673) is [4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone.
What is the SMILES notation for [4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The canonical SMILES for [4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is C[C@H](c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCCN4)CC3)cc21.
What is the InChIKey of [4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
The InChIKey is DPTYLTXUHFQGLD-UZUQRXQVSA-N. The full InChI is InChI=1S/C25H29ClFN5O/c1-17(20-7-5-18(26)14-21(20)27)32-16-29-22-8-6-19(15-24(22)32)30-10-12-31(13-11-30)25(33)23-4-2-3-9-28-23/h5-8,14-17,23,28H,2-4,9-13H2,1H3/t17-,23-/m1/s1.
What are the key properties of [4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone?
[4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone has a molecular weight of 469.99 g/mol, XLogP of 4.23, 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-fluorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-piperidin-2-yl]methanone is sourced from PubChem (CID 71581673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).