N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide

C27H33ClF3N3O — CID 175735742

IUPACN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide
SMILESCC1C(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)CC2CC1C2(C)C
InChIInChI=1S/C27H33ClF3N3O/c1-14-19(10-15-11-21(14)26(15,2)3)25(35)33-18-7-5-17(6-8-18)32-23-13-24(27(29,30)31)34-22-9-4-16(28)12-20(22)23/h4,9,12-15,17-19,21H,5-8,10-11H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyGUSCOJDKOYTYBX-UHFFFAOYSA-N
MW508.03 g/mol
LogP7.06
Rot. Bonds4

About N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide (PubChem CID 175735742) has the molecular formula C27H33ClF3N3O and a molecular weight of 508.03 g/mol. Its IUPAC name is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide
PubChem CID175735742
Molecular FormulaC27H33ClF3N3O
Molecular Weight508.03 g/mol
Exact Mass507.23
IUPAC NameN-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide
SMILESCC1C(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)CC2CC1C2(C)C
InChIInChI=1S/C27H33ClF3N3O/c1-14-19(10-15-11-21(14)26(15,2)3)25(35)33-18-7-5-17(6-8-18)32-23-13-24(27(29,30)31)34-22-9-4-16(28)12-20(22)23/h4,9,12-15,17-19,21H,5-8,10-11H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyGUSCOJDKOYTYBX-UHFFFAOYSA-N
XLogP7.06
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.03
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide?
The IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide (CID 175735742) is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide.
What is the SMILES notation for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide?
The canonical SMILES for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide is CC1C(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)CC2CC1C2(C)C.
What is the InChIKey of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide?
The InChIKey is GUSCOJDKOYTYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3N3O/c1-14-19(10-15-11-21(14)26(15,2)3)25(35)33-18-7-5-17(6-8-18)32-23-13-24(27(29,30)31)34-22-9-4-16(28)12-20(22)23/h4,9,12-15,17-19,21H,5-8,10-11H2,1-3H3,(H,32,34)(H,33,35).
What are the key properties of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide?
N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide has a molecular weight of 508.03 g/mol, XLogP of 7.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 175735742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).