(3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C18H22F3N3O2 — CID 95349907

IUPAC(3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESC[C@H](C1CC1)N(CC(F)(F)F)C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C18H22F3N3O2/c1-12(13-5-6-13)24(11-18(19,20)21)17(26)14-8-16(25)23(9-14)10-15-4-2-3-7-22-15/h2-4,7,12-14H,5-6,8-11H2,1H3/t12-,14+/m1/s1
InChIKeyBDSQLSBRVNXFOO-OCCSQVGLSA-N
MW369.39 g/mol
LogP2.62
Rot. Bonds6

About (3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

(3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 95349907) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID95349907
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name(3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESC[C@H](C1CC1)N(CC(F)(F)F)C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1
InChIInChI=1S/C18H22F3N3O2/c1-12(13-5-6-13)24(11-18(19,20)21)17(26)14-8-16(25)23(9-14)10-15-4-2-3-7-22-15/h2-4,7,12-14H,5-6,8-11H2,1H3/t12-,14+/m1/s1
InChIKeyBDSQLSBRVNXFOO-OCCSQVGLSA-N
XLogP2.62
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(1S)-1-cyclopropylethyl]-1-(furan-2-ylmethyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
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(3S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methyl-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
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5-oxo-1-(pyridin-2-ylmethyl)-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
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CID 146038100
5-oxo-1-(pyridin-2-ylmethyl)-N-[2-[3-(trifluoromethyl)phenyl]propyl]pyrrolidine-3-carboxamide
CID 154838215
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(4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
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(3S)-N-(2-methylpentan-2-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 94356863
(3R)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97191463
(3S)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 97191464
N-[4-(diethylamino)phenyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 95349907) is (3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is C[C@H](C1CC1)N(CC(F)(F)F)C(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1.
What is the InChIKey of (3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is BDSQLSBRVNXFOO-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-12(13-5-6-13)24(11-18(19,20)21)17(26)14-8-16(25)23(9-14)10-15-4-2-3-7-22-15/h2-4,7,12-14H,5-6,8-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of (3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
(3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 369.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-cyclopropylethyl]-5-oxo-1-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 95349907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).