3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one

C20H26F3N7O — CID 45245299

IUPAC3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cnnn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C20H26F3N7O/c21-20(22,23)16-3-1-4-17(13-16)27-9-11-28(12-10-27)18-5-2-7-29(14-18)19(31)6-8-30-15-24-25-26-30/h1,3-4,13,15,18H,2,5-12,14H2
InChIKeyRKAUYDMEYHBOAB-UHFFFAOYSA-N
MW437.47 g/mol
LogP1.90
Rot. Bonds5

About 3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one

3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 45245299) has the molecular formula C20H26F3N7O and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
PubChem CID45245299
Molecular FormulaC20H26F3N7O
Molecular Weight437.47 g/mol
Exact Mass437.22
IUPAC Name3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCn1cnnn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C20H26F3N7O/c21-20(22,23)16-3-1-4-17(13-16)27-9-11-28(12-10-27)18-5-2-7-29(14-18)19(31)6-8-30-15-24-25-26-30/h1,3-4,13,15,18H,2,5-12,14H2
InChIKeyRKAUYDMEYHBOAB-UHFFFAOYSA-N
XLogP1.90
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-methylphenyl)-4-{1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}piperazine
CID 24790596
3-(1,2,4-Triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 24791793
1-(4-fluorophenyl)-4-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}piperazine
CID 24817494
N-[3,5-bis(trifluoromethyl)phenyl]-3-(tetrazol-1-yl)propanamide
CID 5296928
1-[3-[4-(4-Fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 24791052
1-[3-[4-(2-Fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 24817086
N-(4-fluorophenyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinamine
CID 24817368
N-(3,4-difluorophenyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinamine
CID 24818966
N-[2-(cyclohexylamino)-5-(trifluoromethyl)phenyl]-2-(tetrazol-1-yl)acetamide
CID 8002554
N-(4-isopropylphenyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinamine
CID 24816604
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 45814738
N-[4-(tetrazol-1-yl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 1439333

Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one (CID 45245299) is 3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one is O=C(CCn1cnnn1)N1CCCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is RKAUYDMEYHBOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7O/c21-20(22,23)16-3-1-4-17(13-16)27-9-11-28(12-10-27)18-5-2-7-29(14-18)19(31)6-8-30-15-24-25-26-30/h1,3-4,13,15,18H,2,5-12,14H2.
What are the key properties of 3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one?
3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 437.47 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45245299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).