[5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride

C26H28ClF6N7O — CID 87399625

About [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride

[5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 87399625) has the molecular formula C26H28ClF6N7O and a molecular weight of 604.00 g/mol. Its IUPAC name is [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride
• PubChem CID: 87399625
• Molecular Formula: C26H28ClF6N7O
• Molecular Weight: 604.00 g/mol
• Exact Mass: 603.19
• IUPAC Name: [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride
• SMILES: Cl.O=C(c1cnn(C2CCN(c3n[nH]c(C(F)(F)F)n3)CC2)c1C1CC1)N1CC[C@@H](c2ccccc2C(F)(F)F)C1
• InChI: InChI=1S/C26H27F6N7O.ClH/c27-25(28,29)20-4-2-1-3-18(20)16-7-10-38(14-16)22(40)19-13-33-39(21(19)15-5-6-15)17-8-11-37(12-9-17)24-34-23(35-36-24)26(30,31)32;/h1-4,13,15-17H,5-12,14H2,(H,34,35,36);1H/t16-;/m1./s1
• InChIKey: FWJPWUGQOHPXRI-PKLMIRHRSA-N
• XLogP: 5.81
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.00
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride?

The IUPAC name of [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride (CID 87399625) is [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride.

What is the SMILES notation for [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride?

The canonical SMILES for [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride is Cl.O=C(c1cnn(C2CCN(c3n[nH]c(C(F)(F)F)n3)CC2)c1C1CC1)N1CC[C@@H](c2ccccc2C(F)(F)F)C1.

What is the InChIKey of [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride?

The InChIKey is FWJPWUGQOHPXRI-PKLMIRHRSA-N. The full InChI is InChI=1S/C26H27F6N7O.ClH/c27-25(28,29)20-4-2-1-3-18(20)16-7-10-38(14-16)22(40)19-13-33-39(21(19)15-5-6-15)17-8-11-37(12-9-17)24-34-23(35-36-24)26(30,31)32;/h1-4,13,15-17H,5-12,14H2,(H,34,35,36);1H/t16-;/m1./s1.

What are the key properties of [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride?

[5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 604.00 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyclopropyl-1-[1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 87399625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).