N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide

C18H16F3NO2 — CID 95292524

IUPACN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide
SMILESCN(C[C@H]1OCCc2ccccc21)C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H16F3NO2/c1-22(18(23)12-8-14(19)17(21)15(20)9-12)10-16-13-5-3-2-4-11(13)6-7-24-16/h2-5,8-9,16H,6-7,10H2,1H3/t16-/m1/s1
InChIKeyDCFLESZDVLLMTQ-MRXNPFEDSA-N
MW335.33 g/mol
LogP3.49
Rot. Bonds3

About N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide (PubChem CID 95292524) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide
PubChem CID95292524
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide
SMILESCN(C[C@H]1OCCc2ccccc21)C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H16F3NO2/c1-22(18(23)12-8-14(19)17(21)15(20)9-12)10-16-13-5-3-2-4-11(13)6-7-24-16/h2-5,8-9,16H,6-7,10H2,1H3/t16-/m1/s1
InChIKeyDCFLESZDVLLMTQ-MRXNPFEDSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
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N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylisoquinoline-1-carboxamide
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CID 92606011
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N,2,5-trimethyl-1H-imidazole-4-carboxamide
CID 138036603
methyl 2-[3,4-dihydro-1H-isochromen-1-ylmethyl(methyl)amino]acetate
CID 62737324
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-2-carboxamide
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CID 95273672
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N-methylacetamide
CID 92607469
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 114984021
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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide?
The IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide (CID 95292524) is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide.
What is the SMILES notation for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide?
The canonical SMILES for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide is CN(C[C@H]1OCCc2ccccc21)C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide?
The InChIKey is DCFLESZDVLLMTQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-22(18(23)12-8-14(19)17(21)15(20)9-12)10-16-13-5-3-2-4-11(13)6-7-24-16/h2-5,8-9,16H,6-7,10H2,1H3/t16-/m1/s1.
What are the key properties of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide?
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide has a molecular weight of 335.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3,4,5-trifluoro-N-methylbenzamide is sourced from PubChem (CID 95292524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).