N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide

C29H31F6N5O2S — CID 25110788

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide (PubChem CID 25110788) has the molecular formula C29H31F6N5O2S and a molecular weight of 627.66 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide
• PubChem CID: 25110788
• Molecular Formula: C29H31F6N5O2S
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.21
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide
• SMILES: CNC(=O)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
• InChI: InChI=1S/C29H31F6N5O2S/c1-36-26(42)39-27-38-24(17-43-27)23(9-12-40-10-7-20(8-11-40)19-5-3-2-4-6-19)25(41)37-16-18-13-21(28(30,31)32)15-22(14-18)29(33,34)35/h2-6,13-15,17,20,23H,7-12,16H2,1H3,(H,37,41)(H2,36,38,39,42)
• InChIKey: LIXMBCYLTAANQS-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide (CID 25110788) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide is CNC(=O)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide?

The InChIKey is LIXMBCYLTAANQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N5O2S/c1-36-26(42)39-27-38-24(17-43-27)23(9-12-40-10-7-20(8-11-40)19-5-3-2-4-6-19)25(41)37-16-18-13-21(28(30,31)32)15-22(14-18)29(33,34)35/h2-6,13-15,17,20,23H,7-12,16H2,1H3,(H,37,41)(H2,36,38,39,42).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide has a molecular weight of 627.66 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(methylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide is sourced from PubChem (CID 25110788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).