4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide

C28H23ClF3N3O3 — CID 155811442

IUPAC4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2cc3c(nc2cc1OC)CCN3Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H23ClF3N3O3/c1-37-25-13-18-12-24-22(34-23(18)14-26(25)38-2)9-10-35(24)15-16-3-6-19(7-4-16)33-27(36)17-5-8-21(29)20(11-17)28(30,31)32/h3-8,11-14H,9-10,15H2,1-2H3,(H,33,36)
InChIKeyFBTSTWFNJLOCCU-UHFFFAOYSA-N
MW541.96 g/mol
LogP6.74
Rot. Bonds6

About 4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide

4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 155811442) has the molecular formula C28H23ClF3N3O3 and a molecular weight of 541.96 g/mol. Its IUPAC name is 4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID155811442
Molecular FormulaC28H23ClF3N3O3
Molecular Weight541.96 g/mol
Exact Mass541.14
IUPAC Name4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2cc3c(nc2cc1OC)CCN3Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H23ClF3N3O3/c1-37-25-13-18-12-24-22(34-23(18)14-26(25)38-2)9-10-35(24)15-16-3-6-19(7-4-16)33-27(36)17-5-8-21(29)20(11-17)28(30,31)32/h3-8,11-14H,9-10,15H2,1-2H3,(H,33,36)
InChIKeyFBTSTWFNJLOCCU-UHFFFAOYSA-N
XLogP6.74
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.96
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]benzamide
CID 155805189
4-chloro-N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 143174015
3-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 44871489
N-[4-(6,7-dimethoxy-2-methylquinolin-3-yl)oxyphenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 155809874
4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 43922202
3-fluoro-4-methoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 17445967
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 43886552
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-fluoro-4-methoxybenzamide
CID 86982054
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43922194
N-(4-methoxyphenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 25482305
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 2101244
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea
CID 164517442

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide (CID 155811442) is 4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc2cc3c(nc2cc1OC)CCN3Cc1ccc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FBTSTWFNJLOCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N3O3/c1-37-25-13-18-12-24-22(34-23(18)14-26(25)38-2)9-10-35(24)15-16-3-6-19(7-4-16)33-27(36)17-5-8-21(29)20(11-17)28(30,31)32/h3-8,11-14H,9-10,15H2,1-2H3,(H,33,36).
What are the key properties of 4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide?
4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 541.96 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(6,7-dimethoxy-2,3-dihydropyrrolo[3,2-b]quinolin-1-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155811442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).