(1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H18F3N3O — CID 59536431

IUPAC(1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccnc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)17-9-7-16(8-10-17)20-19-6-2-1-4-15(19)11-13-28(20)21(29)27-18-5-3-12-26-14-18/h1-10,12,14,20H,11,13H2,(H,27,29)/t20-/m1/s1
InChIKeyOQFRFDAPIXJIKN-HXUWFJFHSA-N
MW397.40 g/mol
LogP5.28
Rot. Bonds2

About (1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 59536431) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is (1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID59536431
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name(1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1cccnc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)17-9-7-16(8-10-17)20-19-6-2-1-4-15(19)11-13-28(20)21(29)27-18-5-3-12-26-14-18/h1-10,12,14,20H,11,13H2,(H,27,29)/t20-/m1/s1
InChIKeyOQFRFDAPIXJIKN-HXUWFJFHSA-N
XLogP5.28
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 59536431) is (1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1cccnc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is OQFRFDAPIXJIKN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18F3N3O/c23-22(24,25)17-9-7-16(8-10-17)20-19-6-2-1-4-15(19)11-13-28(20)21(29)27-18-5-3-12-26-14-18/h1-10,12,14,20H,11,13H2,(H,27,29)/t20-/m1/s1.
What are the key properties of (1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-pyridin-3-yl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 59536431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).