6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid

C17H21ClF3N3O4 — CID 58439982

IUPAC6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cc(Cl)ncc2C(=O)O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C17H21ClF3N3O4/c1-16(2,3)28-15(27)24-5-4-11(10(8-24)17(19,20)21)23-12-6-13(18)22-7-9(12)14(25)26/h6-7,10-11H,4-5,8H2,1-3H3,(H,22,23)(H,25,26)/t10-,11+/m0/s1
InChIKeyVHBIIQUKVCZMSJ-WDEREUQCSA-N
MW423.82 g/mol
LogP4.03
Rot. Bonds3

About 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid

6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 58439982) has the molecular formula C17H21ClF3N3O4 and a molecular weight of 423.82 g/mol. Its IUPAC name is 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid
PubChem CID58439982
Molecular FormulaC17H21ClF3N3O4
Molecular Weight423.82 g/mol
Exact Mass423.12
IUPAC Name6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cc(Cl)ncc2C(=O)O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C17H21ClF3N3O4/c1-16(2,3)28-15(27)24-5-4-11(10(8-24)17(19,20)21)23-12-6-13(18)22-7-9(12)14(25)26/h6-7,10-11H,4-5,8H2,1-3H3,(H,22,23)(H,25,26)/t10-,11+/m0/s1
InChIKeyVHBIIQUKVCZMSJ-WDEREUQCSA-N
XLogP4.03
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid (CID 58439982) is 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](Nc2cc(Cl)ncc2C(=O)O)[C@@H](C(F)(F)F)C1.
What is the InChIKey of 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is VHBIIQUKVCZMSJ-WDEREUQCSA-N. The full InChI is InChI=1S/C17H21ClF3N3O4/c1-16(2,3)28-15(27)24-5-4-11(10(8-24)17(19,20)21)23-12-6-13(18)22-7-9(12)14(25)26/h6-7,10-11H,4-5,8H2,1-3H3,(H,22,23)(H,25,26)/t10-,11+/m0/s1.
What are the key properties of 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid?
6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 423.82 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 58439982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).