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

C40H45F3N4O3 — CID 53464798

IUPAC6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCc1cc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC(C)C
InChIInChI=1S/C40H45F3N4O3/c1-26(2)50-35-24-34-32(22-27(35)3)36(38(48)45-39(14-15-39)29-9-5-4-6-10-29)33(37(44-34)28-8-7-11-30(23-28)40(41,42)43)25-46-16-12-31(13-17-46)47-18-20-49-21-19-47/h4-11,22-24,26,31H,12-21,25H2,1-3H3,(H,45,48)
InChIKeyBPFRLKMVDDVYFV-UHFFFAOYSA-N
MW686.82 g/mol
LogP7.73
Rot. Bonds9

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

6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53464798) has the molecular formula C40H45F3N4O3 and a molecular weight of 686.82 g/mol. Its IUPAC name is 6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53464798
Molecular FormulaC40H45F3N4O3
Molecular Weight686.82 g/mol
Exact Mass686.34
IUPAC Name6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCc1cc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC(C)C
InChIInChI=1S/C40H45F3N4O3/c1-26(2)50-35-24-34-32(22-27(35)3)36(38(48)45-39(14-15-39)29-9-5-4-6-10-29)33(37(44-34)28-8-7-11-30(23-28)40(41,42)43)25-46-16-12-31(13-17-46)47-18-20-49-21-19-47/h4-11,22-24,26,31H,12-21,25H2,1-3H3,(H,45,48)
InChIKeyBPFRLKMVDDVYFV-UHFFFAOYSA-N
XLogP7.73
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.82
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53464798) is 6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is Cc1cc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC(C)C.
What is the InChIKey of 6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is BPFRLKMVDDVYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N4O3/c1-26(2)50-35-24-34-32(22-27(35)3)36(38(48)45-39(14-15-39)29-9-5-4-6-10-29)33(37(44-34)28-8-7-11-30(23-28)40(41,42)43)25-46-16-12-31(13-17-46)47-18-20-49-21-19-47/h4-11,22-24,26,31H,12-21,25H2,1-3H3,(H,45,48).
What are the key properties of 6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 686.82 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53464798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).