3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C27H30F3N7O2 — CID 51360362

IUPAC3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2OC(F)(F)F)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C27H30F3N7O2/c28-27(29,30)39-23-13-7-4-10-20(23)24(25-32-33-34-37(25)19-8-2-1-3-9-19)35-16-14-18(15-17-35)36-22-12-6-5-11-21(22)31-26(36)38/h4-7,10-13,18-19,24H,1-3,8-9,14-17H2,(H,31,38)
InChIKeyXFBPIPPDMWPICO-UHFFFAOYSA-N
MW541.58 g/mol
LogP5.15
Rot. Bonds6

About 3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360362) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360362
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2OC(F)(F)F)c2nnnn2C2CCCCC2)CC1
InChIInChI=1S/C27H30F3N7O2/c28-27(29,30)39-23-13-7-4-10-20(23)24(25-32-33-34-37(25)19-8-2-1-3-9-19)35-16-14-18(15-17-35)36-22-12-6-5-11-21(22)31-26(36)38/h4-7,10-13,18-19,24H,1-3,8-9,14-17H2,(H,31,38)
InChIKeyXFBPIPPDMWPICO-UHFFFAOYSA-N
XLogP5.15
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,4S)-N-ethyl-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 9828715
(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-N,N-dimethyl-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 57390402
(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenyl-N-propan-2-ylpiperidine-1-carboxamide;hydrochloride
CID 57395690
1-[(2-Methoxyphenyl)-[1-(2-phenylethyl)-5-tetrazolyl]methyl]-4-phenylpiperazine
CID 656175
3-[1-[(1-benzyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360350
1-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-3-(3-methoxy-phenyl)-urea
CID 645133
3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-tetrazolyl]-[2-(trifluoromethoxy)phenyl]methyl]-4-piperidinyl]-1H-benzimidazol-2-one
CID 51360317
3-[1-[(2,3-dimethoxyphenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360322
3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360325
3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360327
3-[1-[(2,3-dimethoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360331
3-[1-[1-[1-(4-methoxyphenyl)tetrazol-5-yl]-3-phenylpropyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 51360332

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360362) is 3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C(c2ccccc2OC(F)(F)F)c2nnnn2C2CCCCC2)CC1.
What is the InChIKey of 3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is XFBPIPPDMWPICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c28-27(29,30)39-23-13-7-4-10-20(23)24(25-32-33-34-37(25)19-8-2-1-3-9-19)35-16-14-18(15-17-35)36-22-12-6-5-11-21(22)31-26(36)38/h4-7,10-13,18-19,24H,1-3,8-9,14-17H2,(H,31,38).
What are the key properties of 3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 541.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-cyclohexyltetrazol-5-yl)-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).