1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide

C21H29FN6O2 — CID 47041474

IUPAC1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCc1nnnn1C(Cc1cccc(F)c1)C(=O)N1CCCC(C(=O)NCC(C)C)C1
InChIInChI=1S/C21H29FN6O2/c1-14(2)12-23-20(29)17-7-5-9-27(13-17)21(30)19(28-15(3)24-25-26-28)11-16-6-4-8-18(22)10-16/h4,6,8,10,14,17,19H,5,7,9,11-13H2,1-3H3,(H,23,29)
InChIKeyGWVMTAHZOCAUNE-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.92
Rot. Bonds7

About 1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide

1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide (PubChem CID 47041474) has the molecular formula C21H29FN6O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide
PubChem CID47041474
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide
SMILESCc1nnnn1C(Cc1cccc(F)c1)C(=O)N1CCCC(C(=O)NCC(C)C)C1
InChIInChI=1S/C21H29FN6O2/c1-14(2)12-23-20(29)17-7-5-9-27(13-17)21(30)19(28-15(3)24-25-26-28)11-16-6-4-8-18(22)10-16/h4,6,8,10,14,17,19H,5,7,9,11-13H2,1-3H3,(H,23,29)
InChIKeyGWVMTAHZOCAUNE-UHFFFAOYSA-N
XLogP1.92
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166807
3-(3-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119561159
1-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119374164
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 112828850
N-(2-methylpropyl)-1-[3-phenyl-2-(tetrazol-1-yl)propanoyl]piperidine-3-carboxamide
CID 47036220
1-[2-(4-ethynylphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
CID 166343594
3-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]-2-methylpropanoic acid
CID 119237695
3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)-N-(oxolan-3-ylmethyl)propanamide
CID 51082128
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
CID 47048015
N-[2-(aminomethyl)cyclopentyl]-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 119602128
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one
CID 111561044
3-(3-fluorophenyl)-N-(2-methylpiperidin-3-yl)-2-(5-methyltetrazol-1-yl)propanamide
CID 120575920

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The IUPAC name of 1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide (CID 47041474) is 1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide is Cc1nnnn1C(Cc1cccc(F)c1)C(=O)N1CCCC(C(=O)NCC(C)C)C1.
What is the InChIKey of 1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
The InChIKey is GWVMTAHZOCAUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O2/c1-14(2)12-23-20(29)17-7-5-9-27(13-17)21(30)19(28-15(3)24-25-26-28)11-16-6-4-8-18(22)10-16/h4,6,8,10,14,17,19H,5,7,9,11-13H2,1-3H3,(H,23,29).
What are the key properties of 1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide?
1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 47041474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).