N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide

C23H17Cl2F6N3O — CID 24831483

IUPACN-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide
SMILESO=C(NC1CCN(c2ccnc3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H17Cl2F6N3O/c24-16-3-1-2-14(20(16)25)21(35)33-13-5-8-34(9-6-13)18-4-7-32-17-11-12(22(26,27)28)10-15(19(17)18)23(29,30)31/h1-4,7,10-11,13H,5-6,8-9H2,(H,33,35)
InChIKeyJEXASOFLSFKHNB-UHFFFAOYSA-N
MW536.30 g/mol
LogP6.98
Rot. Bonds3

About N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide

N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide (PubChem CID 24831483) has the molecular formula C23H17Cl2F6N3O and a molecular weight of 536.30 g/mol. Its IUPAC name is N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide.

Molecular Properties

Compound NameN-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide
PubChem CID24831483
Molecular FormulaC23H17Cl2F6N3O
Molecular Weight536.30 g/mol
Exact Mass535.07
IUPAC NameN-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide
SMILESO=C(NC1CCN(c2ccnc3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C23H17Cl2F6N3O/c24-16-3-1-2-14(20(16)25)21(35)33-13-5-8-34(9-6-13)18-4-7-32-17-11-12(22(26,27)28)10-15(19(17)18)23(29,30)31/h1-4,7,10-11,13H,5-6,8-9H2,(H,33,35)
InChIKeyJEXASOFLSFKHNB-UHFFFAOYSA-N
XLogP6.98
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.30
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide?
The IUPAC name of N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide (CID 24831483) is N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide.
What is the SMILES notation for N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide?
The canonical SMILES for N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide is O=C(NC1CCN(c2ccnc3cc(C(F)(F)F)cc(C(F)(F)F)c23)CC1)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide?
The InChIKey is JEXASOFLSFKHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F6N3O/c24-16-3-1-2-14(20(16)25)21(35)33-13-5-8-34(9-6-13)18-4-7-32-17-11-12(22(26,27)28)10-15(19(17)18)23(29,30)31/h1-4,7,10-11,13H,5-6,8-9H2,(H,33,35).
What are the key properties of N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide?
N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide has a molecular weight of 536.30 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5,7-bis(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-2,3-dichlorobenzamide is sourced from PubChem (CID 24831483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).