2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide

C22H31FN6O2 — CID 47041597

IUPAC2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCC(CC(=O)N(C)C(C)C)CC1
InChIInChI=1S/C22H31FN6O2/c1-15(2)27(4)21(30)14-18-9-11-28(12-10-18)22(31)20(29-16(3)24-25-26-29)13-17-5-7-19(23)8-6-17/h5-8,15,18,20H,9-14H2,1-4H3
InChIKeyVDVKDSVXHUHMNY-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.40
Rot. Bonds7

About 2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide

2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide (PubChem CID 47041597) has the molecular formula C22H31FN6O2 and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide
PubChem CID47041597
Molecular FormulaC22H31FN6O2
Molecular Weight430.53 g/mol
Exact Mass430.25
IUPAC Name2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCC(CC(=O)N(C)C(C)C)CC1
InChIInChI=1S/C22H31FN6O2/c1-15(2)27(4)21(30)14-18-9-11-28(12-10-18)22(31)20(29-16(3)24-25-26-29)13-17-5-7-19(23)8-6-17/h5-8,15,18,20H,9-14H2,1-4H3
InChIKeyVDVKDSVXHUHMNY-UHFFFAOYSA-N
XLogP2.40
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one
CID 119647333
1-[(3aR,6aS)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one
CID 166314966
3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 78881731
1-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119374164
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one
CID 119519892
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-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 120804034
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one
CID 111561044
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119624478
N-[2-(cycloheptylamino)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
CID 119619312
3-(4-fluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]-2-(5-methyltetrazol-1-yl)propanamide
CID 111464206

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide (CID 47041597) is 2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide is Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)N1CCC(CC(=O)N(C)C(C)C)CC1.
What is the InChIKey of 2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide?
The InChIKey is VDVKDSVXHUHMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6O2/c1-15(2)27(4)21(30)14-18-9-11-28(12-10-18)22(31)20(29-16(3)24-25-26-29)13-17-5-7-19(23)8-6-17/h5-8,15,18,20H,9-14H2,1-4H3.
What are the key properties of 2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide?
2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide has a molecular weight of 430.53 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidin-4-yl]-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 47041597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).