N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

C38H42F4N6O4 — CID 78135663

IUPACN,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C38H42F4N6O4/c1-4-6-16-46(17-7-5-2)36(51)33-18-24(3)48(45-33)34-15-13-27(43-37(52)44-28-12-14-32(39)31(21-28)38(40,41)42)20-30(34)35(50)47-22-26-11-9-8-10-25(26)19-29(47)23-49/h8-15,18,20-21,29,49H,4-7,16-17,19,22-23H2,1-3H3,(H2,43,44,52)
InChIKeyKMOCYPMTEWFQED-UHFFFAOYSA-N
MW722.78 g/mol
LogP7.58
Rot. Bonds12

About N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide

N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 78135663) has the molecular formula C38H42F4N6O4 and a molecular weight of 722.78 g/mol. Its IUPAC name is N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID78135663
Molecular FormulaC38H42F4N6O4
Molecular Weight722.78 g/mol
Exact Mass722.32
IUPAC NameN,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C38H42F4N6O4/c1-4-6-16-46(17-7-5-2)36(51)33-18-24(3)48(45-33)34-15-13-27(43-37(52)44-28-12-14-32(39)31(21-28)38(40,41)42)20-30(34)35(50)47-22-26-11-9-8-10-25(26)19-29(47)23-49/h8-15,18,20-21,29,49H,4-7,16-17,19,22-23H2,1-3H3,(H2,43,44,52)
InChIKeyKMOCYPMTEWFQED-UHFFFAOYSA-N
XLogP7.58
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.78
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 25256801
1-(2-(3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44564607
1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44570038
1-(2-((S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44570040
4-bromo-1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44570084
4-chloro-1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44570085
1-(2-((R)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-3-methylphenyl)-5-methyl-N,N-diphenyl-1H-pyrazole-3-carboxamide
CID 44593461
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(propan-2-ylsulfonylamino)phenyl]-5-methylpyrazole-3-carboxamide
CID 71582496
1-[4-(benzenesulfonamido)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
CID 71625996
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(methanesulfonamido)phenyl]-5-methylpyrazole-3-carboxamide
CID 89665603
N,N-dibutyl-1-[4-[(2-fluorophenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 117957612
1-[4-[(4-acetylphenyl)sulfinylamino]-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide
CID 117957617

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 78135663) is N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is KMOCYPMTEWFQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F4N6O4/c1-4-6-16-46(17-7-5-2)36(51)33-18-24(3)48(45-33)34-15-13-27(43-37(52)44-28-12-14-32(39)31(21-28)38(40,41)42)20-30(34)35(50)47-22-26-11-9-8-10-25(26)19-29(47)23-49/h8-15,18,20-21,29,49H,4-7,16-17,19,22-23H2,1-3H3,(H2,43,44,52).
What are the key properties of N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 722.78 g/mol, XLogP of 7.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 78135663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).