7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C40H45F3N4O5S — CID 53464983

IUPAC7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)NC3(c4ccccc4)CC3)c2cc1S(=O)(=O)C(C)C
InChIInChI=1S/C40H45F3N4O5S/c1-26(2)53(49,50)35-23-31-33(24-34(35)51-3)44-37(27-8-7-11-29(22-27)40(41,42)43)32(25-46-16-12-30(13-17-46)47-18-20-52-21-19-47)36(31)38(48)45-39(14-15-39)28-9-5-4-6-10-28/h4-11,22-24,26,30H,12-21,25H2,1-3H3,(H,45,48)
InChIKeyHWCQBWLIBAZENK-UHFFFAOYSA-N
MW750.88 g/mol
LogP6.83
Rot. Bonds10

About 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53464983) has the molecular formula C40H45F3N4O5S and a molecular weight of 750.88 g/mol. Its IUPAC name is 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53464983
Molecular FormulaC40H45F3N4O5S
Molecular Weight750.88 g/mol
Exact Mass750.31
IUPAC Name7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)NC3(c4ccccc4)CC3)c2cc1S(=O)(=O)C(C)C
InChIInChI=1S/C40H45F3N4O5S/c1-26(2)53(49,50)35-23-31-33(24-34(35)51-3)44-37(27-8-7-11-29(22-27)40(41,42)43)32(25-46-16-12-30(13-17-46)47-18-20-52-21-19-47)36(31)38(48)45-39(14-15-39)28-9-5-4-6-10-28/h4-11,22-24,26,30H,12-21,25H2,1-3H3,(H,45,48)
InChIKeyHWCQBWLIBAZENK-UHFFFAOYSA-N
XLogP6.83
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.88
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53464983) is 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is COc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)NC3(c4ccccc4)CC3)c2cc1S(=O)(=O)C(C)C.
What is the InChIKey of 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is HWCQBWLIBAZENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N4O5S/c1-26(2)53(49,50)35-23-31-33(24-34(35)51-3)44-37(27-8-7-11-29(22-27)40(41,42)43)32(25-46-16-12-30(13-17-46)47-18-20-52-21-19-47)36(31)38(48)45-39(14-15-39)28-9-5-4-6-10-28/h4-11,22-24,26,30H,12-21,25H2,1-3H3,(H,45,48).
What are the key properties of 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 750.88 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53464983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).