tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide

C48H74F2N10O3S2 — CID 157196677

About tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide

tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide (PubChem CID 157196677) has the molecular formula C48H74F2N10O3S2 and a molecular weight of 941.32 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide
• PubChem CID: 157196677
• Molecular Formula: C48H74F2N10O3S2
• Molecular Weight: 941.32 g/mol
• Exact Mass: 940.54
• IUPAC Name: tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide
• SMILES: Cc1nnc(C(C)C)n1C1CCN(CCC(NC(=O)C2CCC(F)(F)CC2)c2cccs2)CC1.Cc1nnc(C(C)C)n1C1CCN(CCC(NC(=O)OC(C)(C)C)c2cccs2)CC1
• InChI: InChI=1S/C25H37F2N5OS.C23H37N5O2S/c1-17(2)23-30-29-18(3)32(23)20-8-13-31(14-9-20)15-10-21(22-5-4-16-34-22)28-24(33)19-6-11-25(26,27)12-7-19;1-16(2)21-26-25-17(3)28(21)18-9-12-27(13-10-18)14-11-19(20-8-7-15-31-20)24-22(29)30-23(4,5)6/h4-5,16-17,19-21H,6-15H2,1-3H3,(H,28,33);7-8,15-16,18-19H,9-14H2,1-6H3,(H,24,29)
• InChIKey: AQIFMALAVUCKAN-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 135.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.32
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide?

The IUPAC name of tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide (CID 157196677) is tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide.

What is the SMILES notation for tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide?

The canonical SMILES for tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide is Cc1nnc(C(C)C)n1C1CCN(CCC(NC(=O)C2CCC(F)(F)CC2)c2cccs2)CC1.Cc1nnc(C(C)C)n1C1CCN(CCC(NC(=O)OC(C)(C)C)c2cccs2)CC1.

What is the InChIKey of tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide?

The InChIKey is AQIFMALAVUCKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N5OS.C23H37N5O2S/c1-17(2)23-30-29-18(3)32(23)20-8-13-31(14-9-20)15-10-21(22-5-4-16-34-22)28-24(33)19-6-11-25(26,27)12-7-19;1-16(2)21-26-25-17(3)28(21)18-9-12-27(13-10-18)14-11-19(20-8-7-15-31-20)24-22(29)30-23(4,5)6/h4-5,16-17,19-21H,6-15H2,1-3H3,(H,28,33);7-8,15-16,18-19H,9-14H2,1-6H3,(H,24,29).

What are the key properties of tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide?

tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide has a molecular weight of 941.32 g/mol, XLogP of 10.55, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]carbamate;4,4-difluoro-N-[3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-thiophen-2-ylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 157196677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).