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

C37H39F3N4O3 — CID 53465252

IUPAC7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C37H39F3N4O3/c1-46-29-10-11-30-32(23-29)41-34(25-6-5-9-27(22-25)37(38,39)40)31(24-43-16-12-28(13-17-43)44-18-20-47-21-19-44)33(30)35(45)42-36(14-15-36)26-7-3-2-4-8-26/h2-11,22-23,28H,12-21,24H2,1H3,(H,42,45)
InChIKeyPGJIPQDGUMPXAO-UHFFFAOYSA-N
MW644.74 g/mol
LogP6.64
Rot. Bonds8

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

7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53465252) has the molecular formula C37H39F3N4O3 and a molecular weight of 644.74 g/mol. Its IUPAC name is 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53465252
Molecular FormulaC37H39F3N4O3
Molecular Weight644.74 g/mol
Exact Mass644.30
IUPAC Name7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C37H39F3N4O3/c1-46-29-10-11-30-32(23-29)41-34(25-6-5-9-27(22-25)37(38,39)40)31(24-43-16-12-28(13-17-43)44-18-20-47-21-19-44)33(30)35(45)42-36(14-15-36)26-7-3-2-4-8-26/h2-11,22-23,28H,12-21,24H2,1H3,(H,42,45)
InChIKeyPGJIPQDGUMPXAO-UHFFFAOYSA-N
XLogP6.64
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53465252) is 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-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)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is COc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCOCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is PGJIPQDGUMPXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N4O3/c1-46-29-10-11-30-32(23-29)41-34(25-6-5-9-27(22-25)37(38,39)40)31(24-43-16-12-28(13-17-43)44-18-20-47-21-19-44)33(30)35(45)42-36(14-15-36)26-7-3-2-4-8-26/h2-11,22-23,28H,12-21,24H2,1H3,(H,42,45).
What are the key properties of 7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
7-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-(1-phenylcyclopropyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 644.74 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53465252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).