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

C24H25F3N6O2 — CID 26361124

IUPAC(2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(/C=C/CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H25F3N6O2/c1-35-21-9-7-17(8-10-21)5-3-11-32-15-20(33-16-29-30-31-33)13-22(32)23(34)28-14-18-4-2-6-19(12-18)24(25,26)27/h2-10,12,16,20,22H,11,13-15H2,1H3,(H,28,34)/b5-3+/t20-,22+/m1/s1
InChIKeyJFJHRGHVKUKISI-MWAHVKNJSA-N
MW486.50 g/mol
LogP3.35
Rot. Bonds8

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

(2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 26361124) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is (2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID26361124
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name(2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(/C=C/CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H25F3N6O2/c1-35-21-9-7-17(8-10-21)5-3-11-32-15-20(33-16-29-30-31-33)13-22(32)23(34)28-14-18-4-2-6-19(12-18)24(25,26)27/h2-10,12,16,20,22H,11,13-15H2,1H3,(H,28,34)/b5-3+/t20-,22+/m1/s1
InChIKeyJFJHRGHVKUKISI-MWAHVKNJSA-N
XLogP3.35
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134796731
N-[2-(4-methoxyphenyl)ethyl]-1-(1H-tetrazol-1-yl)cyclohexanecarboxamide
CID 45493996
N-[(4-methoxyphenyl)-phenylmethyl]-2-(tetrazol-1-yl)acetamide
CID 16293125
2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]-N-[4-(trifluoromethoxy)benzyl]acetamide
CID 25451493
(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
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
1-[(2S,4R)-4-(benzylamino)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58523134

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 26361124) is (2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1ccc(/C=C/CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is JFJHRGHVKUKISI-MWAHVKNJSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-35-21-9-7-17(8-10-21)5-3-11-32-15-20(33-16-29-30-31-33)13-22(32)23(34)28-14-18-4-2-6-19(12-18)24(25,26)27/h2-10,12,16,20,22H,11,13-15H2,1H3,(H,28,34)/b5-3+/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 26361124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).