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

C13H16F2N2O2 — CID 106176629

IUPAC(3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCC(F)(F)CO)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C13H16F2N2O2/c14-13(15,8-18)7-17-12(19)11-5-9-3-1-2-4-10(9)6-16-11/h1-4,11,16,18H,5-8H2,(H,17,19)/t11-/m0/s1
InChIKeyOQMPCVHSBRFTKE-NSHDSACASA-N
MW270.28 g/mol
LogP0.44
Rot. Bonds4

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

(3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 106176629) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID106176629
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCC(F)(F)CO)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C13H16F2N2O2/c14-13(15,8-18)7-17-12(19)11-5-9-3-1-2-4-10(9)6-16-11/h1-4,11,16,18H,5-8H2,(H,17,19)/t11-/m0/s1
InChIKeyOQMPCVHSBRFTKE-NSHDSACASA-N
XLogP0.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 55174369
(3S)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 95034741
N-[2-(dimethylamino)-2-methylpropyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61250382
N-(2-methyl-2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 115734396
N-(3-amino-2,2-dimethyl-3-oxopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103795639
(3R)-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106148540
N-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24705541
N-(2-cyclopropylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119039078
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 81433506
(3R)-N-[3-(hydroxymethyl)pentan-3-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62520509
(3R)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 115454960
(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113492215

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 106176629) is (3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NCC(F)(F)CO)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is OQMPCVHSBRFTKE-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-13(15,8-18)7-17-12(19)11-5-9-3-1-2-4-10(9)6-16-11/h1-4,11,16,18H,5-8H2,(H,17,19)/t11-/m0/s1.
What are the key properties of (3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 270.28 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 106176629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).