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

C20H27FN6O2 — CID 26392415

IUPAC1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N1CC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H27FN6O2/c21-18-5-3-16(4-6-18)17-7-9-26(14-17)20(28)2-1-8-27-19(22-23-24-27)15-25-10-12-29-13-11-25/h3-6,17H,1-2,7-15H2/t17-/m1/s1
InChIKeyAMFYIVMXCVYFSF-QGZVFWFLSA-N
MW402.47 g/mol
LogP1.44
Rot. Bonds7

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

1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (PubChem CID 26392415) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
PubChem CID26392415
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
SMILESO=C(CCCn1nnnc1CN1CCOCC1)N1CC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C20H27FN6O2/c21-18-5-3-16(4-6-18)17-7-9-26(14-17)20(28)2-1-8-27-19(22-23-24-27)15-25-10-12-29-13-11-25/h3-6,17H,1-2,7-15H2/t17-/m1/s1
InChIKeyAMFYIVMXCVYFSF-QGZVFWFLSA-N
XLogP1.44
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1-{4-[3-(4-fluorophenyl)-1-pyrrolidinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]morpholine
CID 24819272
4-[(1-{4-[3-(2-fluorophenyl)-1-pyrrolidinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]morpholine
CID 24790697
5-(1-Butyltetrazol-5-yl)-1-[2-(2-fluorophenyl)ethyl]-5-methylpyrrolidin-2-one
CID 53300802
Ethyl 1-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate
CID 1454750
1-[3-(2-Fluorophenyl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]propan-1-one
CID 24794257
1-[3-(3-Chlorophenyl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]propan-1-one
CID 24819390
4-Benzyl-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperidine
CID 644368
1-[3-(3-Chlorophenyl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]ethanone
CID 24791830
1-[3-(2-Chlorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 24817153
1-[3-(2-Chlorophenyl)pyrrolidin-1-yl]-3-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]propan-1-one
CID 24817233
4-[(1-{2-[2-(4-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]morpholine
CID 45198900
5-(1-Benzyltetrazol-5-yl)-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrolidin-2-one
CID 53300800

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The IUPAC name of 1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one (CID 26392415) is 1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The canonical SMILES for 1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is O=C(CCCn1nnnc1CN1CCOCC1)N1CC[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
The InChIKey is AMFYIVMXCVYFSF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27FN6O2/c21-18-5-3-16(4-6-18)17-7-9-26(14-17)20(28)2-1-8-27-19(22-23-24-27)15-25-10-12-29-13-11-25/h3-6,17H,1-2,7-15H2/t17-/m1/s1.
What are the key properties of 1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one?
1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one has a molecular weight of 402.47 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one is sourced from PubChem (CID 26392415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).