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

C22H23F3N6O2 — CID 26343054

IUPAC(2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N6O2/c1-33-20-8-3-2-6-16(20)12-30-13-18(31-14-27-28-29-31)10-19(30)21(32)26-11-15-5-4-7-17(9-15)22(23,24)25/h2-9,14,18-19H,10-13H2,1H3,(H,26,32)/t18-,19+/m1/s1
InChIKeyNAAQESWVIZFONQ-MOPGFXCFSA-N
MW460.46 g/mol
LogP2.83
Rot. Bonds7

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

(2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 26343054) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is (2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID26343054
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name(2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N6O2/c1-33-20-8-3-2-6-16(20)12-30-13-18(31-14-27-28-29-31)10-19(30)21(32)26-11-15-5-4-7-17(9-15)22(23,24)25/h2-9,14,18-19H,10-13H2,1H3,(H,26,32)/t18-,19+/m1/s1
InChIKeyNAAQESWVIZFONQ-MOPGFXCFSA-N
XLogP2.83
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-(tetrazol-1-yl)acetamide
CID 9268067
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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
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(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)-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
1-[1-hydroxy-2-(tetrazol-1-yl)ethyl]-N-[5-methyl-4-[2-(trifluoromethoxy)phenyl]cyclohexa-2,4-dien-1-yl]piperidine-2-carboxamide
CID 153237939
(4R)-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide
CID 25365029
(2R)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 25647261

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 26343054) is (2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1ccccc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NAAQESWVIZFONQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-33-20-8-3-2-6-16(20)12-30-13-18(31-14-27-28-29-31)10-19(30)21(32)26-11-15-5-4-7-17(9-15)22(23,24)25/h2-9,14,18-19H,10-13H2,1H3,(H,26,32)/t18-,19+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 26343054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).