3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane

C31H33FN4O4 — CID 166113957

IUPAC3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane
SMILESC1COC1.Cn1c(CN2CCCC2)nc2ccc(C(=O)O)cc21.N#Cc1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C14H10FNO.C14H17N3O2.C3H6O/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11;1-16-12-8-10(14(18)19)4-5-11(12)15-13(16)9-17-6-2-3-7-17;1-2-4-3-1/h1-8H,10H2;4-5,8H,2-3,6-7,9H2,1H3,(H,18,19);1-3H2
InChIKeyPUIXQYKPXPNROV-UHFFFAOYSA-N
MW544.63 g/mol
LogP5.55
Rot. Bonds6

About 3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane

3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane (PubChem CID 166113957) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is 3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane.

Molecular Properties

Compound Name3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane
PubChem CID166113957
Molecular FormulaC31H33FN4O4
Molecular Weight544.63 g/mol
Exact Mass544.25
IUPAC Name3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane
SMILESC1COC1.Cn1c(CN2CCCC2)nc2ccc(C(=O)O)cc21.N#Cc1ccc(OCc2ccccc2)c(F)c1
InChIInChI=1S/C14H10FNO.C14H17N3O2.C3H6O/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11;1-16-12-8-10(14(18)19)4-5-11(12)15-13(16)9-17-6-2-3-7-17;1-2-4-3-1/h1-8H,10H2;4-5,8H,2-3,6-7,9H2,1H3,(H,18,19);1-3H2
InChIKeyPUIXQYKPXPNROV-UHFFFAOYSA-N
XLogP5.55
TPSA100.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,3-dihydropyrrol-1-ylmethyl)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid;3-fluoro-4-phenylmethoxybenzonitrile;oxetane
CID 166114071
2,4-dichloro-1-phenylmethoxybenzene;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;2H-oxete
CID 166114084
2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 167259769
3-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967729
2-[[4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperazin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane;oxetane
CID 164601916
2-[[(3S)-3-[3-[(4-cyano-2-fluorophenoxy)methyl]-4-fluorophenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
CID 167611317
2-[[3-[6-[(4-cyano-2-fluorophenoxy)methyl]-3-fluoro-2-pyridinyl]-2,5-dihydropyrrol-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166496929
2-[[4-[3-[(4-cyano-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601581
2-[[4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;ethane
CID 164601435
2-[[4-[2-[(4-chloro-2-fluorophenoxy)methyl]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164602221
2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167417032
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611115

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane?
The IUPAC name of 3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane (CID 166113957) is 3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane.
What is the SMILES notation for 3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane?
The canonical SMILES for 3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane is C1COC1.Cn1c(CN2CCCC2)nc2ccc(C(=O)O)cc21.N#Cc1ccc(OCc2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane?
The InChIKey is PUIXQYKPXPNROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO.C14H17N3O2.C3H6O/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11;1-16-12-8-10(14(18)19)4-5-11(12)15-13(16)9-17-6-2-3-7-17;1-2-4-3-1/h1-8H,10H2;4-5,8H,2-3,6-7,9H2,1H3,(H,18,19);1-3H2.
What are the key properties of 3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane?
3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane has a molecular weight of 544.63 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-phenylmethoxybenzonitrile;3-methyl-2-(pyrrolidin-1-ylmethyl)benzimidazole-5-carboxylic acid;oxetane is sourced from PubChem (CID 166113957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).