[(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C25H29ClFN5O — CID 71582076

IUPAC[(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)C[C@@H]3C)cc21
InChIInChI=1S/C25H29ClFN5O/c1-16-14-30(25(33)23-4-3-9-28-23)10-11-31(16)19-6-8-22-24(13-19)32(15-29-22)17(2)20-7-5-18(26)12-21(20)27/h5-8,12-13,15-17,23,28H,3-4,9-11,14H2,1-2H3/t16-,17+,23+/m0/s1
InChIKeyYEPZXYWYHGWWPV-YGKZAACZSA-N
MW469.99 g/mol
LogP4.23
Rot. Bonds4

About [(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 71582076) has the molecular formula C25H29ClFN5O and a molecular weight of 469.99 g/mol. Its IUPAC name is [(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID71582076
Molecular FormulaC25H29ClFN5O
Molecular Weight469.99 g/mol
Exact Mass469.20
IUPAC Name[(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
SMILESC[C@H](c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)C[C@@H]3C)cc21
InChIInChI=1S/C25H29ClFN5O/c1-16-14-30(25(33)23-4-3-9-28-23)10-11-31(16)19-6-8-22-24(13-19)32(15-29-22)17(2)20-7-5-18(26)12-21(20)27/h5-8,12-13,15-17,23,28H,3-4,9-11,14H2,1-2H3/t16-,17+,23+/m0/s1
InChIKeyYEPZXYWYHGWWPV-YGKZAACZSA-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 [(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of [(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 71582076) is [(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is C[C@H](c1ccc(Cl)cc1F)n1cnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)C[C@@H]3C)cc21.
What is the InChIKey of [(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is YEPZXYWYHGWWPV-YGKZAACZSA-N. The full InChI is InChI=1S/C25H29ClFN5O/c1-16-14-30(25(33)23-4-3-9-28-23)10-11-31(16)19-6-8-22-24(13-19)32(15-29-22)17(2)20-7-5-18(26)12-21(20)27/h5-8,12-13,15-17,23,28H,3-4,9-11,14H2,1-2H3/t16-,17+,23+/m0/s1.
What are the key properties of [(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?
[(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-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 [(3S)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-3-methylpiperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 71582076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).