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

C40H45F3N4O2 — CID 53465183

IUPACN-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C40H45F3N4O2/c1-27(2)49-32-14-15-33-35(25-32)44-37(28-10-9-13-30(24-28)40(41,42)43)34(26-46-22-16-31(17-23-46)47-20-7-4-8-21-47)36(33)38(48)45-39(18-19-39)29-11-5-3-6-12-29/h3,5-6,9-15,24-25,27,31H,4,7-8,16-23,26H2,1-2H3,(H,45,48)
InChIKeySQYYDZQAJGPWGG-UHFFFAOYSA-N
MW670.82 g/mol
LogP8.58
Rot. Bonds9

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

N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 53465183) has the molecular formula C40H45F3N4O2 and a molecular weight of 670.82 g/mol. Its IUPAC name is N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
PubChem CID53465183
Molecular FormulaC40H45F3N4O2
Molecular Weight670.82 g/mol
Exact Mass670.35
IUPAC NameN-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
SMILESCC(C)Oc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C40H45F3N4O2/c1-27(2)49-32-14-15-33-35(25-32)44-37(28-10-9-13-30(24-28)40(41,42)43)34(26-46-22-16-31(17-23-46)47-20-7-4-8-21-47)36(33)38(48)45-39(18-19-39)29-11-5-3-6-12-29/h3,5-6,9-15,24-25,27,31H,4,7-8,16-23,26H2,1-2H3,(H,45,48)
InChIKeySQYYDZQAJGPWGG-UHFFFAOYSA-N
XLogP8.58
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The IUPAC name of N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 53465183) is N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CC(C)Oc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
The InChIKey is SQYYDZQAJGPWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3N4O2/c1-27(2)49-32-14-15-33-35(25-32)44-37(28-10-9-13-30(24-28)40(41,42)43)34(26-46-22-16-31(17-23-46)47-20-7-4-8-21-47)36(33)38(48)45-39(18-19-39)29-11-5-3-6-12-29/h3,5-6,9-15,24-25,27,31H,4,7-8,16-23,26H2,1-2H3,(H,45,48).
What are the key properties of N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?
N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 670.82 g/mol, XLogP of 8.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-7-propan-2-yloxy-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 53465183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).