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

C34H33F6N5O2S — CID 58913251

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide (PubChem CID 58913251) has the molecular formula C34H33F6N5O2S and a molecular weight of 689.73 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide
• PubChem CID: 58913251
• Molecular Formula: C34H33F6N5O2S
• Molecular Weight: 689.73 g/mol
• Exact Mass: 689.23
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide
• SMILES: O=C(Nc1ccccc1)Nc1nc(C(CCN2CCC(c3ccccc3)CC2)C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
• InChI: InChI=1S/C34H33F6N5O2S/c35-33(36,37)25-17-22(18-26(19-25)34(38,39)40)20-41-30(46)28(13-16-45-14-11-24(12-15-45)23-7-3-1-4-8-23)29-21-48-32(43-29)44-31(47)42-27-9-5-2-6-10-27/h1-10,17-19,21,24,28H,11-16,20H2,(H,41,46)(H2,42,43,44,47)
• InChIKey: GKEDVLPUZBJXOU-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.73
LogP ≤ 5	8.49
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-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide (CID 58913251) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(phenylcarbamoylamino)-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-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide is O=C(Nc1ccccc1)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-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide?

The InChIKey is GKEDVLPUZBJXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F6N5O2S/c35-33(36,37)25-17-22(18-26(19-25)34(38,39)40)20-41-30(46)28(13-16-45-14-11-24(12-15-45)23-7-3-1-4-8-23)29-21-48-32(43-29)44-31(47)42-27-9-5-2-6-10-27/h1-10,17-19,21,24,28H,11-16,20H2,(H,41,46)(H2,42,43,44,47).

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide has a molecular weight of 689.73 g/mol, XLogP of 8.49, 10 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-(phenylcarbamoylamino)-1,3-thiazol-4-yl]-4-(4-phenylpiperidin-1-yl)butanamide is sourced from PubChem (CID 58913251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).