4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

C28H29F3N4O2 — CID 134457811

IUPAC4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(N2CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CCC(F)(F)C2)cc1F
InChIInChI=1S/C28H29F3N4O2/c1-16-26(17(2)37-33-16)18-6-8-23-22(13-18)32-27(35(23)20-10-11-28(30,31)15-20)24-5-4-12-34(24)19-7-9-25(36-3)21(29)14-19/h6-9,13-14,20,24H,4-5,10-12,15H2,1-3H3/t20-,24+/m1/s1
InChIKeyDQFHEYUBTHLNMU-YKSBVNFPSA-N
MW510.56 g/mol
LogP7.16
Rot. Bonds5

About 4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 134457811) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID134457811
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(N2CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CCC(F)(F)C2)cc1F
InChIInChI=1S/C28H29F3N4O2/c1-16-26(17(2)37-33-16)18-6-8-23-22(13-18)32-27(35(23)20-10-11-28(30,31)15-20)24-5-4-12-34(24)19-7-9-25(36-3)21(29)14-19/h6-9,13-14,20,24H,4-5,10-12,15H2,1-3H3/t20-,24+/m1/s1
InChIKeyDQFHEYUBTHLNMU-YKSBVNFPSA-N
XLogP7.16
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (CID 134457811) is 4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is COc1ccc(N2CCC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CCC(F)(F)C2)cc1F.
What is the InChIKey of 4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is DQFHEYUBTHLNMU-YKSBVNFPSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c1-16-26(17(2)37-33-16)18-6-8-23-22(13-18)32-27(35(23)20-10-11-28(30,31)15-20)24-5-4-12-34(24)19-7-9-25(36-3)21(29)14-19/h6-9,13-14,20,24H,4-5,10-12,15H2,1-3H3/t20-,24+/m1/s1.
What are the key properties of 4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 510.56 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R)-3,3-difluorocyclopentyl]-2-[(2S)-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-yl]benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 134457811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).