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

C23H25F3N6O2 — CID 42378304

IUPAC(2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H25F3N6O2/c1-2-34-20-8-6-16(7-9-20)13-31-14-19(32-15-28-29-30-32)11-21(31)22(33)27-12-17-4-3-5-18(10-17)23(24,25)26/h3-10,15,19,21H,2,11-14H2,1H3,(H,27,33)/t19-,21+/m1/s1
InChIKeyTUXDNGWEZMUUJZ-CTNGQTDRSA-N
MW474.49 g/mol
LogP3.22
Rot. Bonds8

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

(2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 42378304) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID42378304
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name(2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H25F3N6O2/c1-2-34-20-8-6-16(7-9-20)13-31-14-19(32-15-28-29-30-32)11-21(31)22(33)27-12-17-4-3-5-18(10-17)23(24,25)26/h3-10,15,19,21H,2,11-14H2,1H3,(H,27,33)/t19-,21+/m1/s1
InChIKeyTUXDNGWEZMUUJZ-CTNGQTDRSA-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

(2S,4R)-N-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26342872
methyl 1-[(3S,5S)-1-(cyclohexylmethyl)-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 118754237
(2S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 26338271
(2S,4R)-N-[(4-methylphenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42407429
(2S,4S)-1-benzyl-N-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45223733
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 30726070
(2S,4R)-N-benzhydryl-1-(naphthalen-2-ylmethyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42538957
(2S,4S)-N-[(2-chlorophenyl)methyl]-1-(3-phenylpropyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26363313
(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[[4-(2-methylphenyl)phenyl]methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 26333159
2-(4-ethoxyphenoxy)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 86812682
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
(3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 92984856

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 42378304) is (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is CCOc1ccc(CN2C[C@H](n3cnnn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is TUXDNGWEZMUUJZ-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-2-34-20-8-6-16(7-9-20)13-31-14-19(32-15-28-29-30-32)11-21(31)22(33)27-12-17-4-3-5-18(10-17)23(24,25)26/h3-10,15,19,21H,2,11-14H2,1H3,(H,27,33)/t19-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(4-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-[(4-ethoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42378304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).