1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide

C21H19F6N3O2 — CID 46172075

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccccn1)C1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H19F6N3O2/c22-20(23,24)15-7-13(8-16(10-15)21(25,26)27)11-30-12-14(9-18(30)31)19(32)29-6-4-17-3-1-2-5-28-17/h1-3,5,7-8,10,14H,4,6,9,11-12H2,(H,29,32)
InChIKeyZMODDOHCIPNOCW-UHFFFAOYSA-N
MW459.39 g/mol
LogP3.83
Rot. Bonds6

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide (PubChem CID 46172075) has the molecular formula C21H19F6N3O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
PubChem CID46172075
Molecular FormulaC21H19F6N3O2
Molecular Weight459.39 g/mol
Exact Mass459.14
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCc1ccccn1)C1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H19F6N3O2/c22-20(23,24)15-7-13(8-16(10-15)21(25,26)27)11-30-12-14(9-18(30)31)19(32)29-6-4-17-3-1-2-5-28-17/h1-3,5,7-8,10,14H,4,6,9,11-12H2,(H,29,32)
InChIKeyZMODDOHCIPNOCW-UHFFFAOYSA-N
XLogP3.83
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018032
(3S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 93018072
N-[2-(3-methoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183927
(3R)-5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 94125432
N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55641792
5-oxo-1-(pyridin-2-ylmethyl)-N-[2-[3-(trifluoromethyl)phenyl]propyl]pyrrolidine-3-carboxamide
CID 154838215
(3S)-N-[2-(1H-imidazol-5-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97139662
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 46109844
N-[2-(2-methoxyphenyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 113183926
5-oxo-N-[2-(3-propoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 131911884
(3S)-1-ethyl-5-oxo-N-(3-pyridin-2-ylpropyl)pyrrolidine-3-carboxamide
CID 97112567
4-[[[5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136589

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide (CID 46172075) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide is O=C(NCCc1ccccn1)C1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide?
The InChIKey is ZMODDOHCIPNOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N3O2/c22-20(23,24)15-7-13(8-16(10-15)21(25,26)27)11-30-12-14(9-18(30)31)19(32)29-6-4-17-3-1-2-5-28-17/h1-3,5,7-8,10,14H,4,6,9,11-12H2,(H,29,32).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide has a molecular weight of 459.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46172075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).