(3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C19H15F3N6O2 — CID 92766158

IUPAC(3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(-n2cnnn2)cc1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H15F3N6O2/c20-19(21,22)13-2-1-3-16(9-13)27-10-12(8-17(27)29)18(30)24-14-4-6-15(7-5-14)28-11-23-25-26-28/h1-7,9,11-12H,8,10H2,(H,24,30)/t12-/m0/s1
InChIKeyTYNBPHCOSMRFCM-LBPRGKRZSA-N
MW416.36 g/mol
LogP2.67
Rot. Bonds4

About (3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 92766158) has the molecular formula C19H15F3N6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is (3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID92766158
Molecular FormulaC19H15F3N6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name(3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(-n2cnnn2)cc1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H15F3N6O2/c20-19(21,22)13-2-1-3-16(9-13)27-10-12(8-17(27)29)18(30)24-14-4-6-15(7-5-14)28-11-23-25-26-28/h1-7,9,11-12H,8,10H2,(H,24,30)/t12-/m0/s1
InChIKeyTYNBPHCOSMRFCM-LBPRGKRZSA-N
XLogP2.67
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 56777819
N-(3,4-difluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188669
(3R)-1-(3-acetamidophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 92719769
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 9004872
(3R)-1-(4-chlorophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 1103942
(3R)-1-(4-bromophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 1109938
N-(3-chloro-4-methylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188658
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46789600
N-(3-acetamido-4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46553483
1-(3-methoxyphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46635658
(3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42571043
5-oxo-N-(1,3-thiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 17456684

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 92766158) is (3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(-n2cnnn2)cc1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is TYNBPHCOSMRFCM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15F3N6O2/c20-19(21,22)13-2-1-3-16(9-13)27-10-12(8-17(27)29)18(30)24-14-4-6-15(7-5-14)28-11-23-25-26-28/h1-7,9,11-12H,8,10H2,(H,24,30)/t12-/m0/s1.
What are the key properties of (3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92766158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).