methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate

C24H27F3N2O3S — CID 143594798

About methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate

methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate (PubChem CID 143594798) has the molecular formula C24H27F3N2O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate
• PubChem CID: 143594798
• Molecular Formula: C24H27F3N2O3S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.17
• IUPAC Name: methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate
• SMILES: COC(=O)C1(c2cscn2)CCC(N(C(=O)c2ccc([C@@H](C)C(F)(F)F)cc2)C2CC2)CC1
• InChI: InChI=1S/C24H27F3N2O3S/c1-15(24(25,26)27)16-3-5-17(6-4-16)21(30)29(18-7-8-18)19-9-11-23(12-10-19,22(31)32-2)20-13-33-14-28-20/h3-6,13-15,18-19H,7-12H2,1-2H3/t15-,19?,23?/m1/s1
• InChIKey: PDIVECLNTRRVJJ-HAMPGTACSA-N
• XLogP: 5.47
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate (CID 143594798) is methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate is COC(=O)C1(c2cscn2)CCC(N(C(=O)c2ccc([C@@H](C)C(F)(F)F)cc2)C2CC2)CC1.

What is the InChIKey of methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate?

The InChIKey is PDIVECLNTRRVJJ-HAMPGTACSA-N. The full InChI is InChI=1S/C24H27F3N2O3S/c1-15(24(25,26)27)16-3-5-17(6-4-16)21(30)29(18-7-8-18)19-9-11-23(12-10-19,22(31)32-2)20-13-33-14-28-20/h3-6,13-15,18-19H,7-12H2,1-2H3/t15-,19?,23?/m1/s1.

What are the key properties of methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate?

methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate has a molecular weight of 480.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[cyclopropyl-[4-[(2R)-1,1,1-trifluoropropan-2-yl]benzoyl]amino]-1-(1,3-thiazol-4-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 143594798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).