N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C18H18F3N3O2 — CID 67238979

IUPACN-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(Nc1ccc([C@@H]2CCNC2)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)11-26-16-6-3-14(10-23-16)17(25)24-15-4-1-12(2-5-15)13-7-8-22-9-13/h1-6,10,13,22H,7-9,11H2,(H,24,25)/t13-/m1/s1
InChIKeyQJPOOLLLHUDQHY-CYBMUJFWSA-N
MW365.36 g/mol
LogP3.35
Rot. Bonds5

About N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 67238979) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID67238979
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC NameN-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(Nc1ccc([C@@H]2CCNC2)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C18H18F3N3O2/c19-18(20,21)11-26-16-6-3-14(10-23-16)17(25)24-15-4-1-12(2-5-15)13-7-8-22-9-13/h1-6,10,13,22H,7-9,11H2,(H,24,25)/t13-/m1/s1
InChIKeyQJPOOLLLHUDQHY-CYBMUJFWSA-N
XLogP3.35
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 67238979) is N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is O=C(Nc1ccc([C@@H]2CCNC2)cc1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is QJPOOLLLHUDQHY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c19-18(20,21)11-26-16-6-3-14(10-23-16)17(25)24-15-4-1-12(2-5-15)13-7-8-22-9-13/h1-6,10,13,22H,7-9,11H2,(H,24,25)/t13-/m1/s1.
What are the key properties of N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 365.36 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 67238979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).