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

C23H25F3N6O2 — CID 26336071

IUPAC(2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N6O2/c1-2-34-21-9-4-3-7-17(21)13-31-14-19(32-15-28-29-30-32)11-20(31)22(33)27-12-16-6-5-8-18(10-16)23(24,25)26/h3-10,15,19-20H,2,11-14H2,1H3,(H,27,33)/t19-,20+/m1/s1
InChIKeyRSLQSZOIDLKRTJ-UXHICEINSA-N
MW474.49 g/mol
LogP3.22
Rot. Bonds8

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

(2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 26336071) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID26336071
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name(2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N6O2/c1-2-34-21-9-4-3-7-17(21)13-31-14-19(32-15-28-29-30-32)11-20(31)22(33)27-12-16-6-5-8-18(10-16)23(24,25)26/h3-10,15,19-20H,2,11-14H2,1H3,(H,27,33)/t19-,20+/m1/s1
InChIKeyRSLQSZOIDLKRTJ-UXHICEINSA-N
XLogP3.22
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-2-(tetrazol-1-yl)acetamide
CID 56782972
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(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
(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
(2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-phenyl-2-(tetrazol-1-yl)propanamide
CID 25647263

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 26336071) is (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is CCOc1ccccc1CN1C[C@H](n2cnnn2)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RSLQSZOIDLKRTJ-UXHICEINSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-2-34-21-9-4-3-7-17(21)13-31-14-19(32-15-28-29-30-32)11-20(31)22(33)27-12-16-6-5-8-18(10-16)23(24,25)26/h3-10,15,19-20H,2,11-14H2,1H3,(H,27,33)/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 474.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 26336071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).