[1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C28H33ClFN5O — CID 67099208

IUPAC[1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(C1CCN(c2ccc(Cl)c(-c3nc4ccc(F)cc4[nH]3)c2)CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C28H33ClFN5O/c29-24-5-4-22(18-23(24)27-31-25-6-3-20(30)17-26(25)32-27)34-13-7-19(8-14-34)28(36)35-15-9-21(10-16-35)33-11-1-2-12-33/h3-6,17-19,21H,1-2,7-16H2,(H,31,32)
InChIKeyJRUQFZOHMGJLFW-UHFFFAOYSA-N
MW510.06 g/mol
LogP5.33
Rot. Bonds4

About [1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 67099208) has the molecular formula C28H33ClFN5O and a molecular weight of 510.06 g/mol. Its IUPAC name is [1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID67099208
Molecular FormulaC28H33ClFN5O
Molecular Weight510.06 g/mol
Exact Mass509.24
IUPAC Name[1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(C1CCN(c2ccc(Cl)c(-c3nc4ccc(F)cc4[nH]3)c2)CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C28H33ClFN5O/c29-24-5-4-22(18-23(24)27-31-25-6-3-20(30)17-26(25)32-27)34-13-7-19(8-14-34)28(36)35-15-9-21(10-16-35)33-11-1-2-12-33/h3-6,17-19,21H,1-2,7-16H2,(H,31,32)
InChIKeyJRUQFZOHMGJLFW-UHFFFAOYSA-N
XLogP5.33
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride
CID 66977468
2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole
CID 59568353
azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone
CID 59568258
[1-(6-methyl-1H-benzimidazol-2-yl)piperidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 46358885
N-[3-(dimethylamino)propyl]-1-[4-fluoro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-methylpiperidine-4-carboxamide
CID 67099368
2-[2-chloro-5-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-1H-benzimidazole
CID 141305852
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 67099298
(3S)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide;formic acid
CID 158848198
[1-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 66977599
[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 59568281
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67099396
2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
CID 59568272

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 67099208) is [1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(C1CCN(c2ccc(Cl)c(-c3nc4ccc(F)cc4[nH]3)c2)CC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is JRUQFZOHMGJLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O/c29-24-5-4-22(18-23(24)27-31-25-6-3-20(30)17-26(25)32-27)34-13-7-19(8-14-34)28(36)35-15-9-21(10-16-35)33-11-1-2-12-33/h3-6,17-19,21H,1-2,7-16H2,(H,31,32).
What are the key properties of [1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 510.06 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 67099208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).