4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide

C27H31F2N3O4S — CID 58111701

IUPAC4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CNCCCS(=O)(=O)C(C)(F)F)cnc12
InChIInChI=1S/C27H31F2N3O4S/c1-18-24(32-26(33)21-6-9-23(10-7-21)36-17-19-4-5-19)11-8-22-14-20(16-31-25(18)22)15-30-12-3-13-37(34,35)27(2,28)29/h6-11,14,16,19,30H,3-5,12-13,15,17H2,1-2H3,(H,32,33)
InChIKeyAXKCEHUCUJZGDE-UHFFFAOYSA-N
MW531.63 g/mol
LogP5.09
Rot. Bonds12

About 4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide

4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide (PubChem CID 58111701) has the molecular formula C27H31F2N3O4S and a molecular weight of 531.63 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide
PubChem CID58111701
Molecular FormulaC27H31F2N3O4S
Molecular Weight531.63 g/mol
Exact Mass531.20
IUPAC Name4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CNCCCS(=O)(=O)C(C)(F)F)cnc12
InChIInChI=1S/C27H31F2N3O4S/c1-18-24(32-26(33)21-6-9-23(10-7-21)36-17-19-4-5-19)11-8-22-14-20(16-31-25(18)22)15-30-12-3-13-37(34,35)27(2,28)29/h6-11,14,16,19,30H,3-5,12-13,15,17H2,1-2H3,(H,32,33)
InChIKeyAXKCEHUCUJZGDE-UHFFFAOYSA-N
XLogP5.09
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide?
The IUPAC name of 4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide (CID 58111701) is 4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide.
What is the SMILES notation for 4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide?
The canonical SMILES for 4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide is Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CNCCCS(=O)(=O)C(C)(F)F)cnc12.
What is the InChIKey of 4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide?
The InChIKey is AXKCEHUCUJZGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O4S/c1-18-24(32-26(33)21-6-9-23(10-7-21)36-17-19-4-5-19)11-8-22-14-20(16-31-25(18)22)15-30-12-3-13-37(34,35)27(2,28)29/h6-11,14,16,19,30H,3-5,12-13,15,17H2,1-2H3,(H,32,33).
What are the key properties of 4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide?
4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide has a molecular weight of 531.63 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide is sourced from PubChem (CID 58111701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).