N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide

C30H30F3N5O2 — CID 175663527

IUPACN-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5cc(O)ccc5n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H30F3N5O2/c1-37-12-3-13-38(15-14-37)19-22-7-6-21(17-26(22)30(31,32)33)29(40)35-24-5-2-4-23(18-24)34-28-11-8-20-16-25(39)9-10-27(20)36-28/h2,4-11,16-18,39H,3,12-15,19H2,1H3,(H,34,36)(H,35,40)
InChIKeyLLPXHPOEHMOQOC-UHFFFAOYSA-N
MW549.60 g/mol
LogP6.09
Rot. Bonds6

About N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 175663527) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID175663527
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC NameN-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCN1CCCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5cc(O)ccc5n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H30F3N5O2/c1-37-12-3-13-38(15-14-37)19-22-7-6-21(17-26(22)30(31,32)33)29(40)35-24-5-2-4-23(18-24)34-28-11-8-20-16-25(39)9-10-27(20)36-28/h2,4-11,16-18,39H,3,12-15,19H2,1H3,(H,34,36)(H,35,40)
InChIKeyLLPXHPOEHMOQOC-UHFFFAOYSA-N
XLogP6.09
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 175663527) is N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide is CN1CCCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5cc(O)ccc5n4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LLPXHPOEHMOQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-37-12-3-13-38(15-14-37)19-22-7-6-21(17-26(22)30(31,32)33)29(40)35-24-5-2-4-23(18-24)34-28-11-8-20-16-25(39)9-10-27(20)36-28/h2,4-11,16-18,39H,3,12-15,19H2,1H3,(H,34,36)(H,35,40).
What are the key properties of N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 549.60 g/mol, XLogP of 6.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-hydroxyquinolin-2-yl)amino]phenyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 175663527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).