N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide

C36H36F6N4O5 — CID 90007356

IUPACN-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide
SMILESCc1cccc(OCCCC(=O)N2CCCc3c(-c4cnn(Cc5cccc(NC(=O)C(O)C(O)(C(F)(F)F)C(F)(F)F)c5)c4)cccc32)c1C
InChIInChI=1S/C36H36F6N4O5/c1-22-8-3-14-30(23(22)2)51-17-7-15-31(47)46-16-6-12-28-27(11-5-13-29(28)46)25-19-43-45(21-25)20-24-9-4-10-26(18-24)44-33(49)32(48)34(50,35(37,38)39)36(40,41)42/h3-5,8-11,13-14,18-19,21,32,48,50H,6-7,12,15-17,20H2,1-2H3,(H,44,49)
InChIKeyRWIBTWYXLOTRMZ-UHFFFAOYSA-N
MW718.70 g/mol
LogP6.51
Rot. Bonds11

About N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide

N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide (PubChem CID 90007356) has the molecular formula C36H36F6N4O5 and a molecular weight of 718.70 g/mol. Its IUPAC name is N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide.

Molecular Properties

Compound NameN-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide
PubChem CID90007356
Molecular FormulaC36H36F6N4O5
Molecular Weight718.70 g/mol
Exact Mass718.26
IUPAC NameN-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide
SMILESCc1cccc(OCCCC(=O)N2CCCc3c(-c4cnn(Cc5cccc(NC(=O)C(O)C(O)(C(F)(F)F)C(F)(F)F)c5)c4)cccc32)c1C
InChIInChI=1S/C36H36F6N4O5/c1-22-8-3-14-30(23(22)2)51-17-7-15-31(47)46-16-6-12-28-27(11-5-13-29(28)46)25-19-43-45(21-25)20-24-9-4-10-26(18-24)44-33(49)32(48)34(50,35(37,38)39)36(40,41)42/h3-5,8-11,13-14,18-19,21,32,48,50H,6-7,12,15-17,20H2,1-2H3,(H,44,49)
InChIKeyRWIBTWYXLOTRMZ-UHFFFAOYSA-N
XLogP6.51
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.70
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide?
The IUPAC name of N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide (CID 90007356) is N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide.
What is the SMILES notation for N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide?
The canonical SMILES for N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide is Cc1cccc(OCCCC(=O)N2CCCc3c(-c4cnn(Cc5cccc(NC(=O)C(O)C(O)(C(F)(F)F)C(F)(F)F)c5)c4)cccc32)c1C.
What is the InChIKey of N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide?
The InChIKey is RWIBTWYXLOTRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6N4O5/c1-22-8-3-14-30(23(22)2)51-17-7-15-31(47)46-16-6-12-28-27(11-5-13-29(28)46)25-19-43-45(21-25)20-24-9-4-10-26(18-24)44-33(49)32(48)34(50,35(37,38)39)36(40,41)42/h3-5,8-11,13-14,18-19,21,32,48,50H,6-7,12,15-17,20H2,1-2H3,(H,44,49).
What are the key properties of N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide?
N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide has a molecular weight of 718.70 g/mol, XLogP of 6.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]pyrazol-1-yl]methyl]phenyl]-4,4,4-trifluoro-2,3-dihydroxy-3-(trifluoromethyl)butanamide is sourced from PubChem (CID 90007356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).