tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate

C33H37ClF3N5O4S — CID 129091314

About tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate

tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate (PubChem CID 129091314) has the molecular formula C33H37ClF3N5O4S and a molecular weight of 692.20 g/mol. Its IUPAC name is tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate
• PubChem CID: 129091314
• Molecular Formula: C33H37ClF3N5O4S
• Molecular Weight: 692.20 g/mol
• Exact Mass: 691.22
• IUPAC Name: tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate
• SMILES: CC(NC(=O)C1=NC=C=CC(CC2CCC(CCC(=O)OC(C)(C)C)CC2)=C1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C33H37ClF3N5O4S/c1-19(31-40-18-26(47-31)30(45)42-27-16-23(33(35,36)37)24(34)17-39-27)41-29(44)25-15-22(6-5-13-38-25)14-21-9-7-20(8-10-21)11-12-28(43)46-32(2,3)4/h6,13,15-21H,7-12,14H2,1-4H3,(H,41,44)(H,39,42,45)
• InChIKey: DEKSFHUYZJLFGK-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 122.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.20
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate?

The IUPAC name of tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate (CID 129091314) is tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate.

What is the SMILES notation for tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate?

The canonical SMILES for tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate is CC(NC(=O)C1=NC=C=CC(CC2CCC(CCC(=O)OC(C)(C)C)CC2)=C1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate?

The InChIKey is DEKSFHUYZJLFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N5O4S/c1-19(31-40-18-26(47-31)30(45)42-27-16-23(33(35,36)37)24(34)17-39-27)41-29(44)25-15-22(6-5-13-38-25)14-21-9-7-20(8-10-21)11-12-28(43)46-32(2,3)4/h6,13,15-21H,7-12,14H2,1-4H3,(H,41,44)(H,39,42,45).

What are the key properties of tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate?

tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate has a molecular weight of 692.20 g/mol, XLogP of 8.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[2-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-1-azacyclohepta-1,3,5,6-tetraen-4-yl]methyl]cyclohexyl]propanoate is sourced from PubChem (CID 129091314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).