(3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid

C24H25ClF3N3O4 — CID 129080656

About (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid

(3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 129080656) has the molecular formula C24H25ClF3N3O4 and a molecular weight of 511.93 g/mol. Its IUPAC name is (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
• PubChem CID: 129080656
• Molecular Formula: C24H25ClF3N3O4
• Molecular Weight: 511.93 g/mol
• Exact Mass: 511.15
• IUPAC Name: (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCCC3)C[C@H]1O
• InChI: InChI=1S/C24H25ClF3N3O4/c25-16-6-3-5-15(23(9-10-23)24(26,27)28)19(16)21(33)31-17-7-2-1-4-13(17)20(29-31)30-11-8-14(22(34)35)18(32)12-30/h3,5-6,14,18,32H,1-2,4,7-12H2,(H,34,35)/t14?,18-/m1/s1
• InChIKey: CDEFUCOLWMGQPQ-XPKAQORNSA-N
• XLogP: 3.97
• TPSA: 95.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.93
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?

The IUPAC name of (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid (CID 129080656) is (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid.

What is the SMILES notation for (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?

The canonical SMILES for (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid is O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCCC3)C[C@H]1O.

What is the InChIKey of (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?

The InChIKey is CDEFUCOLWMGQPQ-XPKAQORNSA-N. The full InChI is InChI=1S/C24H25ClF3N3O4/c25-16-6-3-5-15(23(9-10-23)24(26,27)28)19(16)21(33)31-17-7-2-1-4-13(17)20(29-31)30-11-8-14(22(34)35)18(32)12-30/h3,5-6,14,18,32H,1-2,4,7-12H2,(H,34,35)/t14?,18-/m1/s1.

What are the key properties of (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid?

(3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 511.93 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 129080656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).