[(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid

C15H14ClF3N4O2 — CID 172785494

IUPAC[(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2cnc(Cl)c3ncccc23)C1
InChIInChI=1S/C15H14ClF3N4O2/c16-13-12-10(2-1-3-20-12)11(5-21-13)23-6-8(15(17,18)19)4-9(7-23)22-14(24)25/h1-3,5,8-9,22H,4,6-7H2,(H,24,25)/t8-,9+/m0/s1
InChIKeyOVIKZOZPHIKMAJ-DTWKUNHWSA-N
MW374.75 g/mol
LogP3.31
Rot. Bonds2

About [(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid

[(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (PubChem CID 172785494) has the molecular formula C15H14ClF3N4O2 and a molecular weight of 374.75 g/mol. Its IUPAC name is [(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
PubChem CID172785494
Molecular FormulaC15H14ClF3N4O2
Molecular Weight374.75 g/mol
Exact Mass374.08
IUPAC Name[(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2cnc(Cl)c3ncccc23)C1
InChIInChI=1S/C15H14ClF3N4O2/c16-13-12-10(2-1-3-20-12)11(5-21-13)23-6-8(15(17,18)19)4-9(7-23)22-14(24)25/h1-3,5,8-9,22H,4,6-7H2,(H,24,25)/t8-,9+/m0/s1
InChIKeyOVIKZOZPHIKMAJ-DTWKUNHWSA-N
XLogP3.31
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid (CID 172785494) is [(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid is O=C(O)N[C@@H]1C[C@H](C(F)(F)F)CN(c2cnc(Cl)c3ncccc23)C1.
What is the InChIKey of [(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
The InChIKey is OVIKZOZPHIKMAJ-DTWKUNHWSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2/c16-13-12-10(2-1-3-20-12)11(5-21-13)23-6-8(15(17,18)19)4-9(7-23)22-14(24)25/h1-3,5,8-9,22H,4,6-7H2,(H,24,25)/t8-,9+/m0/s1.
What are the key properties of [(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid?
[(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid has a molecular weight of 374.75 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-(8-chloro-1,7-naphthyridin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 172785494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).