2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole

C29H27ClFN5O2 — CID 175861152

IUPAC2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole
SMILESFc1cc(Cl)ccc1COc1ncccc1C1CCN(Cc2nc3ccccc3n2Cc2ncco2)CC1
InChIInChI=1S/C29H27ClFN5O2/c30-22-8-7-21(24(31)16-22)19-38-29-23(4-3-11-33-29)20-9-13-35(14-10-20)17-27-34-25-5-1-2-6-26(25)36(27)18-28-32-12-15-37-28/h1-8,11-12,15-16,20H,9-10,13-14,17-19H2
InChIKeyRKMDIZPNJHDTOT-UHFFFAOYSA-N
MW532.02 g/mol
LogP6.22
Rot. Bonds8

About 2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole

2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole (PubChem CID 175861152) has the molecular formula C29H27ClFN5O2 and a molecular weight of 532.02 g/mol. Its IUPAC name is 2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole
PubChem CID175861152
Molecular FormulaC29H27ClFN5O2
Molecular Weight532.02 g/mol
Exact Mass531.18
IUPAC Name2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole
SMILESFc1cc(Cl)ccc1COc1ncccc1C1CCN(Cc2nc3ccccc3n2Cc2ncco2)CC1
InChIInChI=1S/C29H27ClFN5O2/c30-22-8-7-21(24(31)16-22)19-38-29-23(4-3-11-33-29)20-9-13-35(14-10-20)17-27-34-25-5-1-2-6-26(25)36(27)18-28-32-12-15-37-28/h1-8,11-12,15-16,20H,9-10,13-14,17-19H2
InChIKeyRKMDIZPNJHDTOT-UHFFFAOYSA-N
XLogP6.22
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxamide
CID 172528280
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(2-methoxyethyl)benzimidazole
CID 175799455
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090546
amino 2-[[4-[2-[(2-fluoro-4-methylphenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 153374119
4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 135133905
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-4-ylmethyl)benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 161226617
1-[2-[[3-[4-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]pyrrolidin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 166114030
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170090906
azanium 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 156654163
methyl 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-1-methylimidazo[4,5-c]pyridine-6-carboxylate
CID 156654145
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonitrile
CID 169090513
2-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carbonitrile
CID 169090408

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole (CID 175861152) is 2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole is Fc1cc(Cl)ccc1COc1ncccc1C1CCN(Cc2nc3ccccc3n2Cc2ncco2)CC1.
What is the InChIKey of 2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole?
The InChIKey is RKMDIZPNJHDTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O2/c30-22-8-7-21(24(31)16-22)19-38-29-23(4-3-11-33-29)20-9-13-35(14-10-20)17-27-34-25-5-1-2-6-26(25)36(27)18-28-32-12-15-37-28/h1-8,11-12,15-16,20H,9-10,13-14,17-19H2.
What are the key properties of 2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole?
2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole has a molecular weight of 532.02 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-pyridinyl]piperidin-1-yl]methyl]benzimidazol-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 175861152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).