(3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C20H22F3N3O2 — CID 46214439

IUPAC(3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H22F3N3O2/c1-12(17-4-3-5-18(26-17)28-2)25-19(27)16-11-24-10-15(16)13-6-8-14(9-7-13)20(21,22)23/h3-9,12,15-16,24H,10-11H2,1-2H3,(H,25,27)/t12-,15-,16+/m0/s1
InChIKeyWBQJAJLGJAEERP-VBNZEHGJSA-N
MW393.41 g/mol
LogP3.29
Rot. Bonds5

About (3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 46214439) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID46214439
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name(3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc([C@H](C)NC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H22F3N3O2/c1-12(17-4-3-5-18(26-17)28-2)25-19(27)16-11-24-10-15(16)13-6-8-14(9-7-13)20(21,22)23/h3-9,12,15-16,24H,10-11H2,1-2H3,(H,25,27)/t12-,15-,16+/m0/s1
InChIKeyWBQJAJLGJAEERP-VBNZEHGJSA-N
XLogP3.29
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 46214439) is (3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is COc1cccc([C@H](C)NC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is WBQJAJLGJAEERP-VBNZEHGJSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-12(17-4-3-5-18(26-17)28-2)25-19(27)16-11-24-10-15(16)13-6-8-14(9-7-13)20(21,22)23/h3-9,12,15-16,24H,10-11H2,1-2H3,(H,25,27)/t12-,15-,16+/m0/s1.
What are the key properties of (3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(1S)-1-(6-methoxy-2-pyridinyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 46214439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).