2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole

C22H20ClFN4O — CID 45208727

IUPAC2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCCC1c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C22H20ClFN4O/c1-13-19(27-22(29-13)14-4-2-5-15(23)10-14)12-28-9-3-6-20(28)21-25-17-8-7-16(24)11-18(17)26-21/h2,4-5,7-8,10-11,20H,3,6,9,12H2,1H3,(H,25,26)
InChIKeyTVHJGZGKNQDXNP-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.66
Rot. Bonds4

About 2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole

2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole (PubChem CID 45208727) has the molecular formula C22H20ClFN4O and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
PubChem CID45208727
Molecular FormulaC22H20ClFN4O
Molecular Weight410.88 g/mol
Exact Mass410.13
IUPAC Name2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2cccc(Cl)c2)nc1CN1CCCC1c1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C22H20ClFN4O/c1-13-19(27-22(29-13)14-4-2-5-15(23)10-14)12-28-9-3-6-20(28)21-25-17-8-7-16(24)11-18(17)26-21/h2,4-5,7-8,10-11,20H,3,6,9,12H2,1H3,(H,25,26)
InChIKeyTVHJGZGKNQDXNP-UHFFFAOYSA-N
XLogP5.66
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidin-2-yl]-6-fluoro-1H-benzimidazole
CID 124752580
2-(2-chlorophenyl)-4-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 42453226
2-(2-chlorophenyl)-4-[[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 42453219
4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole
CID 42415863
6-fluoro-2-[1-(1H-imidazol-5-ylmethyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 70716486
2-(2,4-difluorophenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 45212270
5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 95709426
5-[[(2R)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 95718553
1-[2-[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 45214821
[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanamine
CID 56760461
5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 42096814
2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084971

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole (CID 45208727) is 2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole is Cc1oc(-c2cccc(Cl)c2)nc1CN1CCCC1c1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
The InChIKey is TVHJGZGKNQDXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O/c1-13-19(27-22(29-13)14-4-2-5-15(23)10-14)12-28-9-3-6-20(28)21-25-17-8-7-16(24)11-18(17)26-21/h2,4-5,7-8,10-11,20H,3,6,9,12H2,1H3,(H,25,26).
What are the key properties of 2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole?
2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole has a molecular weight of 410.88 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 45208727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).