(3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C16H14F3N3O — CID 133270447

IUPAC(3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)12-5-6-14(21-8-12)22-9-11-4-2-1-3-10(11)7-13(22)15(20)23/h1-6,8,13H,7,9H2,(H2,20,23)/t13-/m0/s1
InChIKeyLFGOVFQTNYSETR-ZDUSSCGKSA-N
MW321.30 g/mol
LogP2.52
Rot. Bonds2

About (3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 133270447) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is (3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID133270447
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name(3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)12-5-6-14(21-8-12)22-9-11-4-2-1-3-10(11)7-13(22)15(20)23/h1-6,8,13H,7,9H2,(H2,20,23)/t13-/m0/s1
InChIKeyLFGOVFQTNYSETR-ZDUSSCGKSA-N
XLogP2.52
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 133270447) is (3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is LFGOVFQTNYSETR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14F3N3O/c17-16(18,19)12-5-6-14(21-8-12)22-9-11-4-2-1-3-10(11)7-13(22)15(20)23/h1-6,8,13H,7,9H2,(H2,20,23)/t13-/m0/s1.
What are the key properties of (3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 321.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 133270447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).