N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide

C26H25F6N3O2 — CID 51033450

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2=CCNCC2)CC1=O
InChIInChI=1S/C26H25F6N3O2/c1-15-4-3-5-16(2)22(15)35-14-24(13-21(35)36,17-6-8-33-9-7-17)23(37)34-20-11-18(25(27,28)29)10-19(12-20)26(30,31)32/h3-6,10-12,33H,7-9,13-14H2,1-2H3,(H,34,37)
InChIKeyDSYNTRLRWZXWNU-UHFFFAOYSA-N
MW525.49 g/mol
LogP5.62
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 51033450) has the molecular formula C26H25F6N3O2 and a molecular weight of 525.49 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide
PubChem CID51033450
Molecular FormulaC26H25F6N3O2
Molecular Weight525.49 g/mol
Exact Mass525.19
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2=CCNCC2)CC1=O
InChIInChI=1S/C26H25F6N3O2/c1-15-4-3-5-16(2)22(15)35-14-24(13-21(35)36,17-6-8-33-9-7-17)23(37)34-20-11-18(25(27,28)29)10-19(12-20)26(30,31)32/h3-6,10-12,33H,7-9,13-14H2,1-2H3,(H,34,37)
InChIKeyDSYNTRLRWZXWNU-UHFFFAOYSA-N
XLogP5.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.49
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide (CID 51033450) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide is Cc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2=CCNCC2)CC1=O.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is DSYNTRLRWZXWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O2/c1-15-4-3-5-16(2)22(15)35-14-24(13-21(35)36,17-6-8-33-9-7-17)23(37)34-20-11-18(25(27,28)29)10-19(12-20)26(30,31)32/h3-6,10-12,33H,7-9,13-14H2,1-2H3,(H,34,37).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 525.49 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-5-oxo-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51033450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).