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

C23H18F4N2O — CID 57326210

IUPACN-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F4N2O/c24-18-9-11-19(12-10-18)28-22(30)29-14-13-15-3-1-2-4-20(15)21(29)16-5-7-17(8-6-16)23(25,26)27/h1-12,21H,13-14H2,(H,28,30)
InChIKeyADCDUDFEGFKKQH-UHFFFAOYSA-N
MW414.40 g/mol
LogP6.02
Rot. Bonds2

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

N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 57326210) has the molecular formula C23H18F4N2O and a molecular weight of 414.40 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID57326210
Molecular FormulaC23H18F4N2O
Molecular Weight414.40 g/mol
Exact Mass414.14
IUPAC NameN-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H18F4N2O/c24-18-9-11-19(12-10-18)28-22(30)29-14-13-15-3-1-2-4-20(15)21(29)16-5-7-17(8-6-16)23(25,26)27/h1-12,21H,13-14H2,(H,28,30)
InChIKeyADCDUDFEGFKKQH-UHFFFAOYSA-N
XLogP6.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

CL 277082
CID 125893
N-(2-fluorophenyl)-N'-(1,2,3,4-tetrahydro-1-naphthalenyl)urea
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CID 3840885
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N-(1-Naphthyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
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N,N-Dibenzyl-N'-[3-(trifluoromethyl)phenyl]urea
CID 310453
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CID 3218129
(3R,4R)-3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)piperidine-1-carboxamide
CID 16202915
1-(1-Benzylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 3848011
4-benzyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 732316
N-{3-[4-(2-methylbenzyl)-1-piperidinyl]propyl}-N'-phenylurea
CID 2969539
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CID 23762247

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 57326210) is N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc(F)cc1)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ADCDUDFEGFKKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O/c24-18-9-11-19(12-10-18)28-22(30)29-14-13-15-3-1-2-4-20(15)21(29)16-5-7-17(8-6-16)23(25,26)27/h1-12,21H,13-14H2,(H,28,30).
What are the key properties of N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 414.40 g/mol, XLogP of 6.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 57326210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).