[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone

C26H29ClF3N5O2 — CID 123839268

IUPAC[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)C4CCCN4)[C@H](CO)C3)cc21
InChIInChI=1S/C26H29ClF3N5O2/c1-16(20-6-4-17(27)11-21(20)26(28,29)30)35-15-32-22-7-5-18(12-24(22)35)33-9-10-34(19(13-33)14-36)25(37)23-3-2-8-31-23/h4-7,11-12,15-16,19,23,31,36H,2-3,8-10,13-14H2,1H3/t16?,19-,23?/m0/s1
InChIKeyFYANGUZDKWSTRZ-DWVUQKNYSA-N
MW536.00 g/mol
LogP4.08
Rot. Bonds5

About [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone

[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone (PubChem CID 123839268) has the molecular formula C26H29ClF3N5O2 and a molecular weight of 536.00 g/mol. Its IUPAC name is [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
PubChem CID123839268
Molecular FormulaC26H29ClF3N5O2
Molecular Weight536.00 g/mol
Exact Mass535.20
IUPAC Name[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)C4CCCN4)[C@H](CO)C3)cc21
InChIInChI=1S/C26H29ClF3N5O2/c1-16(20-6-4-17(27)11-21(20)26(28,29)30)35-15-32-22-7-5-18(12-24(22)35)33-9-10-34(19(13-33)14-36)25(37)23-3-2-8-31-23/h4-7,11-12,15-16,19,23,31,36H,2-3,8-10,13-14H2,1H3/t16?,19-,23?/m0/s1
InChIKeyFYANGUZDKWSTRZ-DWVUQKNYSA-N
XLogP4.08
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.00
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone (CID 123839268) is [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone is CC(c1ccc(Cl)cc1C(F)(F)F)n1cnc2ccc(N3CCN(C(=O)C4CCCN4)[C@H](CO)C3)cc21.
What is the InChIKey of [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
The InChIKey is FYANGUZDKWSTRZ-DWVUQKNYSA-N. The full InChI is InChI=1S/C26H29ClF3N5O2/c1-16(20-6-4-17(27)11-21(20)26(28,29)30)35-15-32-22-7-5-18(12-24(22)35)33-9-10-34(19(13-33)14-36)25(37)23-3-2-8-31-23/h4-7,11-12,15-16,19,23,31,36H,2-3,8-10,13-14H2,1H3/t16?,19-,23?/m0/s1.
What are the key properties of [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone?
[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone has a molecular weight of 536.00 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 123839268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).