N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide

C30H25F4N3O4 — CID 45245588

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(F)cc2nc1N1CCOCC1
InChIInChI=1S/C30H25F4N3O4/c31-24-7-4-21-14-22(28(35-25(21)15-24)36-9-11-39-12-10-36)17-37(16-19-1-8-26-27(13-19)41-18-40-26)29(38)20-2-5-23(6-3-20)30(32,33)34/h1-8,13-15H,9-12,16-18H2
InChIKeyPYTJKRJFZDPFRV-UHFFFAOYSA-N
MW567.54 g/mol
LogP5.80
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide (PubChem CID 45245588) has the molecular formula C30H25F4N3O4 and a molecular weight of 567.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide
PubChem CID45245588
Molecular FormulaC30H25F4N3O4
Molecular Weight567.54 g/mol
Exact Mass567.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(F)cc2nc1N1CCOCC1
InChIInChI=1S/C30H25F4N3O4/c31-24-7-4-21-14-22(28(35-25(21)15-24)36-9-11-39-12-10-36)17-37(16-19-1-8-26-27(13-19)41-18-40-26)29(38)20-2-5-23(6-3-20)30(32,33)34/h1-8,13-15H,9-12,16-18H2
InChIKeyPYTJKRJFZDPFRV-UHFFFAOYSA-N
XLogP5.80
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-3-methylthiophene-2-carboxamide
CID 28641198
N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 45251568
N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42429857
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-methylsulfanyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]furan-2-carboxamide
CID 28953692
N-(furan-2-ylmethyl)-N-[[2-(4-hydroxypiperidin-1-yl)-7-methylsulfanylquinolin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 45251199
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylpyrazol-1-yl)-N-[(2-morpholin-4-yl-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl)methyl]propanamide
CID 45235747
N-[[7-fluoro-2-(4-hydroxypiperidin-1-yl)quinolin-3-yl]methyl]-N-[(4-methoxyphenyl)methyl]-4-pyrazol-1-ylbenzamide
CID 45222603
4-methoxy-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 45186810
N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 26349948
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 5086130
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
CID 4070122
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-[(4-fluorophenyl)methyl]pyridine-4-carboxamide
CID 1460041

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide (CID 45245588) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide is O=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(F)cc2nc1N1CCOCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is PYTJKRJFZDPFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O4/c31-24-7-4-21-14-22(28(35-25(21)15-24)36-9-11-39-12-10-36)17-37(16-19-1-8-26-27(13-19)41-18-40-26)29(38)20-2-5-23(6-3-20)30(32,33)34/h1-8,13-15H,9-12,16-18H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 567.54 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(7-fluoro-2-morpholin-4-ylquinolin-3-yl)methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 45245588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).