1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea

C33H37F5N6O2 — CID 143218188

About 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea

1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea (PubChem CID 143218188) has the molecular formula C33H37F5N6O2 and a molecular weight of 644.69 g/mol. Its IUPAC name is 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea.

Molecular Properties

• Compound Name: 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea
• PubChem CID: 143218188
• Molecular Formula: C33H37F5N6O2
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.29
• IUPAC Name: 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea
• SMILES: CCN(C(=O)Nc1ccccc1)C1CCN(C(=O)C[C@@H]2CCC(c3cccc(F)c3F)Cn3c2nnc3C2(C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C33H37F5N6O2/c1-2-43(31(46)39-23-7-4-3-5-8-23)24-13-17-42(18-14-24)27(45)19-21-11-12-22(25-9-6-10-26(34)28(25)35)20-44-29(21)40-41-30(44)32(15-16-32)33(36,37)38/h3-10,21-22,24H,2,11-20H2,1H3,(H,39,46)/t21-,22?/m0/s1
• InChIKey: XFNDYCDAOZNQFA-HMTLIYDFSA-N
• XLogP: 6.75
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea?

The IUPAC name of 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea (CID 143218188) is 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea.

What is the SMILES notation for 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea?

The canonical SMILES for 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea is CCN(C(=O)Nc1ccccc1)C1CCN(C(=O)C[C@@H]2CCC(c3cccc(F)c3F)Cn3c2nnc3C2(C(F)(F)F)CC2)CC1.

What is the InChIKey of 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea?

The InChIKey is XFNDYCDAOZNQFA-HMTLIYDFSA-N. The full InChI is InChI=1S/C33H37F5N6O2/c1-2-43(31(46)39-23-7-4-3-5-8-23)24-13-17-42(18-14-24)27(45)19-21-11-12-22(25-9-6-10-26(34)28(25)35)20-44-29(21)40-41-30(44)32(15-16-32)33(36,37)38/h3-10,21-22,24H,2,11-20H2,1H3,(H,39,46)/t21-,22?/m0/s1.

What are the key properties of 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea?

1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea has a molecular weight of 644.69 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[(9S)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]piperidin-4-yl]-1-ethyl-3-phenylurea is sourced from PubChem (CID 143218188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).