(3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C13H15F3N2O — CID 95034741

IUPAC(3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCCC(F)(F)F)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)5-6-17-12(19)11-7-9-3-1-2-4-10(9)8-18-11/h1-4,11,18H,5-8H2,(H,17,19)/t11-/m0/s1
InChIKeyPQJCILXAYANSNP-NSHDSACASA-N
MW272.27 g/mol
LogP1.77
Rot. Bonds3

About (3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 95034741) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is (3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID95034741
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCCC(F)(F)F)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)5-6-17-12(19)11-7-9-3-1-2-4-10(9)8-18-11/h1-4,11,18H,5-8H2,(H,17,19)/t11-/m0/s1
InChIKeyPQJCILXAYANSNP-NSHDSACASA-N
XLogP1.77
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 55174369
(3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106176629
N-(2-cyclopropylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119039078
N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 112527808
N-(3-amino-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43553630
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
(3S)-N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40555754
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
(3S)-N-(5-amino-5-oxopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106235752
5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869585
N-[2-(dimethylamino)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 42948597
N-[2-(2-hydroxyethoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61275820

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 95034741) is (3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NCCC(F)(F)F)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is PQJCILXAYANSNP-NSHDSACASA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)5-6-17-12(19)11-7-9-3-1-2-4-10(9)8-18-11/h1-4,11,18H,5-8H2,(H,17,19)/t11-/m0/s1.
What are the key properties of (3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 272.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 95034741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).