1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

C21H30FN7O2 — CID 26398739

IUPAC1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H30FN7O2/c22-19-4-1-3-18(15-19)16-26-7-9-28(10-8-26)21(30)5-2-6-29-20(23-24-25-29)17-27-11-13-31-14-12-27/h1,3-4,15H,2,5-14,16-17H2
InChIKeyXZJWBMKYRLBKFI-UHFFFAOYSA-N
MW431.52 g/mol
LogP0.77
Rot. Bonds8

About 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one

1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (PubChem CID 26398739) has the molecular formula C21H30FN7O2 and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
PubChem CID26398739
Molecular FormulaC21H30FN7O2
Molecular Weight431.52 g/mol
Exact Mass431.24
IUPAC Name1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C21H30FN7O2/c22-19-4-1-3-18(15-19)16-26-7-9-28(10-8-26)21(30)5-2-6-29-20(23-24-25-29)17-27-11-13-31-14-12-27/h1,3-4,15H,2,5-14,16-17H2
InChIKeyXZJWBMKYRLBKFI-UHFFFAOYSA-N
XLogP0.77
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyridin-2-one
CID 70756905
4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-1-[(2R)-2-(2-pyrazol-1-ylethyl)piperidin-1-yl]butan-1-one
CID 28685441
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 45199802
1-(3-ethyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 134086485
N-ethyl-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-(2-pyrazol-1-ylethyl)butanamide
CID 29258468
4-[(3-fluorophenyl)methyl]-1-[(1-propyltetrazol-5-yl)methyl]piperidine
CID 60502223
4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-2-ylethyl]butanamide
CID 31018523
1-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 97277818
N-[(3-methyl-4-pyridinyl)methyl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butanamide
CID 72923800
1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 35529114
2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758809
N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butanamide
CID 45215800

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (CID 26398739) is 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is O=C(CCCn1nnnc1CN1CCOCC1)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The InChIKey is XZJWBMKYRLBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7O2/c22-19-4-1-3-18(15-19)16-26-7-9-28(10-8-26)21(30)5-2-6-29-20(23-24-25-29)17-27-11-13-31-14-12-27/h1,3-4,15H,2,5-14,16-17H2.
What are the key properties of 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one has a molecular weight of 431.52 g/mol, XLogP of 0.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 26398739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).