1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide

C33H32ClF2N5O4S — CID 67231300

About 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide

1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide (PubChem CID 67231300) has the molecular formula C33H32ClF2N5O4S and a molecular weight of 668.17 g/mol. Its IUPAC name is 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide.

Molecular Properties

• Compound Name: 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide
• PubChem CID: 67231300
• Molecular Formula: C33H32ClF2N5O4S
• Molecular Weight: 668.17 g/mol
• Exact Mass: 667.18
• IUPAC Name: 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide
• SMILES: NC(=O)c1ccccc1F.O=C(O)C1CCN(Cc2ccc(-c3nnc(N(CC4CC4)C(=O)c4cccc(Cl)c4F)s3)cc2)CC1
• InChI: InChI=1S/C26H26ClFN4O3S.C7H6FNO/c27-21-3-1-2-20(22(21)28)24(33)32(15-17-4-5-17)26-30-29-23(36-26)18-8-6-16(7-9-18)14-31-12-10-19(11-13-31)25(34)35;8-6-4-2-1-3-5(6)7(9)10/h1-3,6-9,17,19H,4-5,10-15H2,(H,34,35);1-4H,(H2,9,10)
• InChIKey: GYNFJFFFFIQJNQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 129.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.17
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide?

The IUPAC name of 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide (CID 67231300) is 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide.

What is the SMILES notation for 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide?

The canonical SMILES for 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide is NC(=O)c1ccccc1F.O=C(O)C1CCN(Cc2ccc(-c3nnc(N(CC4CC4)C(=O)c4cccc(Cl)c4F)s3)cc2)CC1.

What is the InChIKey of 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide?

The InChIKey is GYNFJFFFFIQJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O3S.C7H6FNO/c27-21-3-1-2-20(22(21)28)24(33)32(15-17-4-5-17)26-30-29-23(36-26)18-8-6-16(7-9-18)14-31-12-10-19(11-13-31)25(34)35;8-6-4-2-1-3-5(6)7(9)10/h1-3,6-9,17,19H,4-5,10-15H2,(H,34,35);1-4H,(H2,9,10).

What are the key properties of 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide?

1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide has a molecular weight of 668.17 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-[(3-chloro-2-fluorobenzoyl)-(cyclopropylmethyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid;2-fluorobenzamide is sourced from PubChem (CID 67231300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).