(2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C29H30F4N4O2S — CID 98437734

About (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

(2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 98437734) has the molecular formula C29H30F4N4O2S and a molecular weight of 574.64 g/mol. Its IUPAC name is (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• PubChem CID: 98437734
• Molecular Formula: C29H30F4N4O2S
• Molecular Weight: 574.64 g/mol
• Exact Mass: 574.20
• IUPAC Name: (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• SMILES: C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H30F4N4O2S/c1-19-18-36(14-15-37(19)28(39)34-23-7-5-21(6-8-23)29(31,32)33)26(38)10-13-35-12-9-25-24(11-16-40-25)27(35)20-3-2-4-22(30)17-20/h2-8,11,16-17,19,27H,9-10,12-15,18H2,1H3,(H,34,39)/t19-,27+/m1/s1
• InChIKey: HSCHHAAYXUKTPQ-WINIVTDRSA-N
• XLogP: 6.01
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.64
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The IUPAC name of (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 98437734) is (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is C[C@@H]1CN(C(=O)CCN2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The InChIKey is HSCHHAAYXUKTPQ-WINIVTDRSA-N. The full InChI is InChI=1S/C29H30F4N4O2S/c1-19-18-36(14-15-37(19)28(39)34-23-7-5-21(6-8-23)29(31,32)33)26(38)10-13-35-12-9-25-24(11-16-40-25)27(35)20-3-2-4-22(30)17-20/h2-8,11,16-17,19,27H,9-10,12-15,18H2,1H3,(H,34,39)/t19-,27+/m1/s1.

What are the key properties of (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

(2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 574.64 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[3-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 98437734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).