[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377738) has the molecular formula C22H21ClF3N7O4 and a molecular weight of 539.90 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name	[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID	162377738
Molecular Formula	C22H21ClF3N7O4
Molecular Weight	539.90 g/mol
Exact Mass	539.13
IUPAC Name	[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILES	C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CC(O)(C(F)(F)F)C3)cn2)nnn1C)c1cccnc1Cl
InChI	InChI=1S/C22H21ClF3N7O4/c1-11(14-4-3-7-27-17(14)23)37-20(35)30-18-16(31-32-33(18)2)15-6-5-13(10-28-15)29-19(34)12-8-21(36,9-12)22(24,25)26/h3-7,10-12,36H,8-9H2,1-2H3,(H,29,34)(H,30,35)/t11-,12?,21?/m1/s1
InChIKey	CQLXWUHARXIKBQ-JRBJCYRMSA-N
XLogP	3.88
TPSA	144.15 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.90
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377738) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3CC(O)(C(F)(F)F)C3)cn2)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is CQLXWUHARXIKBQ-JRBJCYRMSA-N. The full InChI is InChI=1S/C22H21ClF3N7O4/c1-11(14-4-3-7-27-17(14)23)37-20(35)30-18-16(31-32-33(18)2)15-6-5-13(10-28-15)29-19(34)12-8-21(36,9-12)22(24,25)26/h3-7,10-12,36H,8-9H2,1-2H3,(H,29,34)(H,30,35)/t11-,12?,21?/m1/s1.

What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 539.90 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).