(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C24H27FN6O2 — CID 26397319

IUPAC(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(/C=C/CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C24H27FN6O2/c1-33-22-10-6-18(7-11-22)3-2-14-30-16-21(31-17-27-28-29-31)15-23(30)24(32)26-13-12-19-4-8-20(25)9-5-19/h2-11,17,21,23H,12-16H2,1H3,(H,26,32)/b3-2+/t21-,23+/m1/s1
InChIKeyHIQJCFDTRSIYHI-UFVPFTPSSA-N
MW450.52 g/mol
LogP2.51
Rot. Bonds9

About (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 26397319) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID26397319
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(/C=C/CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C24H27FN6O2/c1-33-22-10-6-18(7-11-22)3-2-14-30-16-21(31-17-27-28-29-31)15-23(30)24(32)26-13-12-19-4-8-20(25)9-5-19/h2-11,17,21,23H,12-16H2,1H3,(H,26,32)/b3-2+/t21-,23+/m1/s1
InChIKeyHIQJCFDTRSIYHI-UFVPFTPSSA-N
XLogP2.51
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

trans-N-[2-(4-methoxyphenyl)ethyl]-4-(1H-tetrazol-1-ylmethyl)cyclohexanecarboxamide
CID 49654292
N-[2-(4-methoxyphenyl)ethyl]-1-(1H-tetrazol-1-yl)cyclohexanecarboxamide
CID 45493996
N-((1-cyclohexyl-1H-tetrazol-5-yl)methyl)-2-(4-methoxyphenyl)acetamide
CID 44007550
N-[(4-methoxyphenyl)-phenylmethyl]-2-(tetrazol-1-yl)acetamide
CID 16293125
(4S)-1-(2-ethoxybenzyl)-N-(4-methylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 26322152
(4S)-1-[4-(benzyloxy)benzyl]-N-(4-methylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 26322330
(4S)-1-(cyclohexylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 42348670
(4S)-1-(3-methoxybenzyl)-N-(4-methylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 42500560
(4S)-1-[2-(allyloxy)benzyl]-N-(4-methylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide
CID 42538282
N-[(3S)-6-acetamido-1-[4-(4-fluorophenoxy)phenyl]-2-oxohexan-3-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 58522906
1-[(2S,4S)-4-[(benzylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522940
1-[(2S,4S)-4-(benzylamino)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58523010

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 26397319) is (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is COc1ccc(/C=C/CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is HIQJCFDTRSIYHI-UFVPFTPSSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-33-22-10-6-18(7-11-22)3-2-14-30-16-21(31-17-27-28-29-31)15-23(30)24(32)26-13-12-19-4-8-20(25)9-5-19/h2-11,17,21,23H,12-16H2,1H3,(H,26,32)/b3-2+/t21-,23+/m1/s1.
What are the key properties of (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-(4-fluorophenyl)ethyl]-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 26397319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).