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

C37H41F3N4O4 — CID 71611926

IUPACN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H41F3N4O4/c1-4-6-17-42(18-7-5-2)36(47)33-19-25(3)44(41-33)34-16-15-28(27-13-10-14-31(21-27)48-37(38,39)40)22-32(34)35(46)43-23-29-12-9-8-11-26(29)20-30(43)24-45/h8-16,19,21-22,30,45H,4-7,17-18,20,23-24H2,1-3H3/t30-/m0/s1
InChIKeyPWEZKAACHQKHIF-PMERELPUSA-N
MW662.75 g/mol
LogP7.35
Rot. Bonds12

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

N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 71611926) has the molecular formula C37H41F3N4O4 and a molecular weight of 662.75 g/mol. Its IUPAC name is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID71611926
Molecular FormulaC37H41F3N4O4
Molecular Weight662.75 g/mol
Exact Mass662.31
IUPAC NameN,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C37H41F3N4O4/c1-4-6-17-42(18-7-5-2)36(47)33-19-25(3)44(41-33)34-16-15-28(27-13-10-14-31(21-27)48-37(38,39)40)22-32(34)35(46)43-23-29-12-9-8-11-26(29)20-30(43)24-45/h8-16,19,21-22,30,45H,4-7,17-18,20,23-24H2,1-3H3/t30-/m0/s1
InChIKeyPWEZKAACHQKHIF-PMERELPUSA-N
XLogP7.35
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 71611926) is N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(-c3cccc(OC(F)(F)F)c3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is PWEZKAACHQKHIF-PMERELPUSA-N. The full InChI is InChI=1S/C37H41F3N4O4/c1-4-6-17-42(18-7-5-2)36(47)33-19-25(3)44(41-33)34-16-15-28(27-13-10-14-31(21-27)48-37(38,39)40)22-32(34)35(46)43-23-29-12-9-8-11-26(29)20-30(43)24-45/h8-16,19,21-22,30,45H,4-7,17-18,20,23-24H2,1-3H3/t30-/m0/s1.
What are the key properties of N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide?
N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 662.75 g/mol, XLogP of 7.35, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[3-(trifluoromethoxy)phenyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71611926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).