N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide

C27H31ClF3N3O — CID 167099555

About N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide

N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide (PubChem CID 167099555) has the molecular formula C27H31ClF3N3O and a molecular weight of 506.01 g/mol. Its IUPAC name is N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide
• PubChem CID: 167099555
• Molecular Formula: C27H31ClF3N3O
• Molecular Weight: 506.01 g/mol
• Exact Mass: 505.21
• IUPAC Name: N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide
• SMILES: CC1C(C(=O)N[C@@H]2CC=C(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)CC2CC1C2(C)C
• InChI: InChI=1S/C27H31ClF3N3O/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/h4-5,9,12-15,18-19,21H,6-8,10-11H2,1-3H3,(H,32,34)(H,33,35)/t14?,15?,18-,19?,21?/m1/s1
• InChIKey: YARWWHHTVMDTCR-HHNWXUPLSA-N
• XLogP: 7.19
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.01
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide?

The IUPAC name of N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide (CID 167099555) is N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide.

What is the SMILES notation for N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide?

The canonical SMILES for N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide is CC1C(C(=O)N[C@@H]2CC=C(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)CC2CC1C2(C)C.

What is the InChIKey of N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide?

The InChIKey is YARWWHHTVMDTCR-HHNWXUPLSA-N. The full InChI is InChI=1S/C27H31ClF3N3O/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/h4-5,9,12-15,18-19,21H,6-8,10-11H2,1-3H3,(H,32,34)(H,33,35)/t14?,15?,18-,19?,21?/m1/s1.

What are the key properties of N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide?

N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide has a molecular weight of 506.01 g/mol, XLogP of 7.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohex-3-en-1-yl]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxamide is sourced from PubChem (CID 167099555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).