(2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide

C22H22ClF3N6O2 — CID 26275096

IUPAC(2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22ClF3N6O2/c23-17-3-1-2-15(10-17)8-9-27-21(33)20-11-18(32-14-28-29-30-32)13-31(20)12-16-4-6-19(7-5-16)34-22(24,25)26/h1-7,10,14,18,20H,8-9,11-13H2,(H,27,33)/t18-,20+/m1/s1
InChIKeyPBZNYHDQYTXBQO-QUCCMNQESA-N
MW494.91 g/mol
LogP3.40
Rot. Bonds8

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

(2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 26275096) has the molecular formula C22H22ClF3N6O2 and a molecular weight of 494.91 g/mol. Its IUPAC name is (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID26275096
Molecular FormulaC22H22ClF3N6O2
Molecular Weight494.91 g/mol
Exact Mass494.14
IUPAC Name(2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cccc(Cl)c1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H22ClF3N6O2/c23-17-3-1-2-15(10-17)8-9-27-21(33)20-11-18(32-14-28-29-30-32)13-31(20)12-16-4-6-19(7-5-16)34-22(24,25)26/h1-7,10,14,18,20H,8-9,11-13H2,(H,27,33)/t18-,20+/m1/s1
InChIKeyPBZNYHDQYTXBQO-QUCCMNQESA-N
XLogP3.40
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 169319043
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US20230348426, Example 544
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(4R)-1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide
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(2S,4R)-1-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide (CID 26275096) is (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCCc1cccc(Cl)c1)[C@@H]1C[C@@H](n2cnnn2)CN1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PBZNYHDQYTXBQO-QUCCMNQESA-N. The full InChI is InChI=1S/C22H22ClF3N6O2/c23-17-3-1-2-15(10-17)8-9-27-21(33)20-11-18(32-14-28-29-30-32)13-31(20)12-16-4-6-19(7-5-16)34-22(24,25)26/h1-7,10,14,18,20H,8-9,11-13H2,(H,27,33)/t18-,20+/m1/s1.
What are the key properties of (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 494.91 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[2-(3-chlorophenyl)ethyl]-4-(tetrazol-1-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 26275096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).