N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C29H27F4N7O2S — CID 58428539

About N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 58428539) has the molecular formula C29H27F4N7O2S and a molecular weight of 613.64 g/mol. Its IUPAC name is N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 58428539
• Molecular Formula: C29H27F4N7O2S
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.19
• IUPAC Name: N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: CN(Cc1nc(C(F)(F)F)c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)s1)c1ccccc1
• InChI: InChI=1S/C29H27F4N7O2S/c1-38(20-7-3-2-4-8-20)18-24-37-26(29(31,32)33)25(43-24)27(41)35-19-11-12-23(34-17-19)39-13-15-40(16-14-39)28(42)36-22-10-6-5-9-21(22)30/h2-12,17H,13-16,18H2,1H3,(H,35,41)(H,36,42)
• InChIKey: FCCWWKYXTXLMDK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 58428539) is N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CN(Cc1nc(C(F)(F)F)c(C(=O)Nc2ccc(N3CCN(C(=O)Nc4ccccc4F)CC3)nc2)s1)c1ccccc1.

What is the InChIKey of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is FCCWWKYXTXLMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N7O2S/c1-38(20-7-3-2-4-8-20)18-24-37-26(29(31,32)33)25(43-24)27(41)35-19-11-12-23(34-17-19)39-13-15-40(16-14-39)28(42)36-22-10-6-5-9-21(22)30/h2-12,17H,13-16,18H2,1H3,(H,35,41)(H,36,42).

What are the key properties of N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 613.64 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(N-methylanilino)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58428539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).