3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid

C21H18ClF3N4O4 — CID 23149915

IUPAC3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid
SMILESO=C(Nc1nn(C(=O)O)c2ccccc12)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18ClF3N4O4/c22-15-6-5-12(11-14(15)21(23,24)25)20(33)7-9-28(10-8-20)18(30)26-17-13-3-1-2-4-16(13)29(27-17)19(31)32/h1-6,11,33H,7-10H2,(H,31,32)(H,26,27,30)
InChIKeyGRFHAUPVWTWYIA-UHFFFAOYSA-N
MW482.85 g/mol
LogP4.75
Rot. Bonds2

About 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid

3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid (PubChem CID 23149915) has the molecular formula C21H18ClF3N4O4 and a molecular weight of 482.85 g/mol. Its IUPAC name is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid
PubChem CID23149915
Molecular FormulaC21H18ClF3N4O4
Molecular Weight482.85 g/mol
Exact Mass482.10
IUPAC Name3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid
SMILESO=C(Nc1nn(C(=O)O)c2ccccc12)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H18ClF3N4O4/c22-15-6-5-12(11-14(15)21(23,24)25)20(33)7-9-28(10-8-20)18(30)26-17-13-3-1-2-4-16(13)29(27-17)19(31)32/h1-6,11,33H,7-10H2,(H,31,32)(H,26,27,30)
InChIKeyGRFHAUPVWTWYIA-UHFFFAOYSA-N
XLogP4.75
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.85
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid?
The IUPAC name of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid (CID 23149915) is 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid?
The canonical SMILES for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid is O=C(Nc1nn(C(=O)O)c2ccccc12)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid?
The InChIKey is GRFHAUPVWTWYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O4/c22-15-6-5-12(11-14(15)21(23,24)25)20(33)7-9-28(10-8-20)18(30)26-17-13-3-1-2-4-16(13)29(27-17)19(31)32/h1-6,11,33H,7-10H2,(H,31,32)(H,26,27,30).
What are the key properties of 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid?
3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid has a molecular weight of 482.85 g/mol, XLogP of 4.75, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carbonyl]amino]indazole-1-carboxylic acid is sourced from PubChem (CID 23149915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).