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

C36H36F6N6O4 — CID 159091414

IUPACN-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;N-[4-[(3R)-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.O=C(Nc1ccc([C@H]2CCNC2)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/2C18H18F3N3O2/c2*19-18(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/h2*1-6,10,13,22H,7-9,11H2,(H,24,25)/t2*13-/m10/s1
InChIKeyKCCKXJBMBXSCIP-JACLSRQLSA-N
MW730.71 g/mol
LogP6.70
Rot. Bonds10

About N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;N-[4-[(3R)-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;N-[4-[(3R)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 159091414) has the molecular formula C36H36F6N6O4 and a molecular weight of 730.71 g/mol. Its IUPAC name is N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;N-[4-[(3R)-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;N-[4-[(3R)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID159091414
Molecular FormulaC36H36F6N6O4
Molecular Weight730.71 g/mol
Exact Mass730.27
IUPAC NameN-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;N-[4-[(3R)-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.O=C(Nc1ccc([C@H]2CCNC2)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/2C18H18F3N3O2/c2*19-18(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/h2*1-6,10,13,22H,7-9,11H2,(H,24,25)/t2*13-/m10/s1
InChIKeyKCCKXJBMBXSCIP-JACLSRQLSA-N
XLogP6.70
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.71
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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;N-[4-[(3R)-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;N-[4-[(3R)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 159091414) is N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;N-[4-[(3R)-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;N-[4-[(3R)-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;N-[4-[(3R)-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.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;N-[4-[(3R)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is KCCKXJBMBXSCIP-JACLSRQLSA-N. The full InChI is InChI=1S/2C18H18F3N3O2/c2*19-18(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/h2*1-6,10,13,22H,7-9,11H2,(H,24,25)/t2*13-/m10/s1.
What are the key properties of N-[4-[(3S)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;N-[4-[(3R)-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;N-[4-[(3R)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 730.71 g/mol, XLogP of 6.70, 10 rotatable bonds, 4 hydrogen bond donors, and 8 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;N-[4-[(3R)-pyrrolidin-3-yl]phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 159091414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).