N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide

C27H33F3N4O2S — CID 171902530

About N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide

N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 171902530) has the molecular formula C27H33F3N4O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 171902530
• Molecular Formula: C27H33F3N4O2S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: O=C(N[C@@H](CC1CCCCC1)C(=O)NC1CC1)c1cnc(CN2CCCc3ccc(C(F)(F)F)cc32)s1
• InChI: InChI=1S/C27H33F3N4O2S/c28-27(29,30)19-9-8-18-7-4-12-34(22(18)14-19)16-24-31-15-23(37-24)26(36)33-21(25(35)32-20-10-11-20)13-17-5-2-1-3-6-17/h8-9,14-15,17,20-21H,1-7,10-13,16H2,(H,32,35)(H,33,36)/t21-/m0/s1
• InChIKey: SSGKKVWRHKWHNZ-NRFANRHFSA-N
• XLogP: 5.46
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide (CID 171902530) is N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)NC1CC1)c1cnc(CN2CCCc3ccc(C(F)(F)F)cc32)s1.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is SSGKKVWRHKWHNZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33F3N4O2S/c28-27(29,30)19-9-8-18-7-4-12-34(22(18)14-19)16-24-31-15-23(37-24)26(36)33-21(25(35)32-20-10-11-20)13-17-5-2-1-3-6-17/h8-9,14-15,17,20-21H,1-7,10-13,16H2,(H,32,35)(H,33,36)/t21-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide?

N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 534.65 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-(cyclopropylamino)-1-oxopropan-2-yl]-2-[[7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 171902530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).