N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide

C28H29F6N3O2S — CID 87607890

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide (PubChem CID 87607890) has the molecular formula C28H29F6N3O2S and a molecular weight of 585.61 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide
• PubChem CID: 87607890
• Molecular Formula: C28H29F6N3O2S
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.19
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide
• SMILES: Cn1c(=O)sc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C3(CC4CC4)CCNCC3)ccc21
• InChI: InChI=1S/C28H29F6N3O2S/c1-36-22-5-4-18(12-23(22)40-25(36)39)15-37(24(38)26(14-17-2-3-17)6-8-35-9-7-26)16-19-10-20(27(29,30)31)13-21(11-19)28(32,33)34/h4-5,10-13,17,35H,2-3,6-9,14-16H2,1H3
• InChIKey: RMXWCLNRIHMGAD-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide (CID 87607890) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide is Cn1c(=O)sc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)C3(CC4CC4)CCNCC3)ccc21.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide?

The InChIKey is RMXWCLNRIHMGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F6N3O2S/c1-36-22-5-4-18(12-23(22)40-25(36)39)15-37(24(38)26(14-17-2-3-17)6-8-35-9-7-26)16-19-10-20(27(29,30)31)13-21(11-19)28(32,33)34/h4-5,10-13,17,35H,2-3,6-9,14-16H2,1H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide has a molecular weight of 585.61 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclopropylmethyl)-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 87607890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).