1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone

C29H31FN6O — CID 146676255

IUPAC1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
SMILESCN(CCCc1ccc(F)cc1)[C@H]1CC(c2nn[nH]n2)N(C(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H31FN6O/c1-35(18-8-9-21-14-16-24(30)17-15-21)25-19-26(28-31-33-34-32-28)36(20-25)29(37)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,25-27H,8-9,18-20H2,1H3,(H,31,32,33,34)/t25-,26?/m0/s1
InChIKeyKNRLDBXQDSZTRX-PMCHYTPCSA-N
MW498.61 g/mol
LogP4.38
Rot. Bonds9

About 1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone

1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone (PubChem CID 146676255) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
PubChem CID146676255
Molecular FormulaC29H31FN6O
Molecular Weight498.61 g/mol
Exact Mass498.25
IUPAC Name1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
SMILESCN(CCCc1ccc(F)cc1)[C@H]1CC(c2nn[nH]n2)N(C(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H31FN6O/c1-35(18-8-9-21-14-16-24(30)17-15-21)25-19-26(28-31-33-34-32-28)36(20-25)29(37)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,25-27H,8-9,18-20H2,1H3,(H,31,32,33,34)/t25-,26?/m0/s1
InChIKeyKNRLDBXQDSZTRX-PMCHYTPCSA-N
XLogP4.38
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-1-one (12)
CID 23645673
(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(1H-1,2,3,4-tetrazol-5-yl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895758
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895846
N-methyl-N-[(2S)-1-oxo-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]propan-2-yl]-4-phenylbutanamide
CID 155530046
N-methyl-N-[2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]-4-phenylbutanamide
CID 155542431
N-methyl-N-[2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]-3-phenylpropanamide
CID 164625642
2-(3-fluorophenyl)-N-[(2S)-1-phenyl-3-(2H-tetrazol-5-yl)propan-2-yl]acetamide
CID 172439307
3-(2-fluorophenyl)-1-[3-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
CID 71911472
(3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one
CID 67552998
(2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one
CID 71219140
1-[(2S,4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone
CID 117788417
[(1R,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]methanone
CID 118592202

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone (CID 146676255) is 1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone is CN(CCCc1ccc(F)cc1)[C@H]1CC(c2nn[nH]n2)N(C(=O)C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone?
The InChIKey is KNRLDBXQDSZTRX-PMCHYTPCSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-35(18-8-9-21-14-16-24(30)17-15-21)25-19-26(28-31-33-34-32-28)36(20-25)29(37)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-17,25-27H,8-9,18-20H2,1H3,(H,31,32,33,34)/t25-,26?/m0/s1.
What are the key properties of 1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone?
1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone has a molecular weight of 498.61 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[3-(4-fluorophenyl)propyl-methylamino]-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 146676255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).