[4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol

C24H27ClF3N5O — CID 158000895

IUPAC[4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol
SMILESCC(C)(C)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(Cl)nc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H27ClF3N5O/c1-23(2,3)33-10-8-32(9-11-33)19-6-4-16(12-17(19)24(26,27)28)30-21-15(14-34)13-29-18-5-7-20(25)31-22(18)21/h4-7,12-13,34H,8-11,14H2,1-3H3,(H,29,30)
InChIKeyFDSJQADIUKXTSN-UHFFFAOYSA-N
MW493.96 g/mol
LogP5.46
Rot. Bonds4

About [4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol

[4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol (PubChem CID 158000895) has the molecular formula C24H27ClF3N5O and a molecular weight of 493.96 g/mol. Its IUPAC name is [4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol.

Molecular Properties

Compound Name[4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol
PubChem CID158000895
Molecular FormulaC24H27ClF3N5O
Molecular Weight493.96 g/mol
Exact Mass493.19
IUPAC Name[4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol
SMILESCC(C)(C)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(Cl)nc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H27ClF3N5O/c1-23(2,3)33-10-8-32(9-11-33)19-6-4-16(12-17(19)24(26,27)28)30-21-15(14-34)13-29-18-5-7-20(25)31-22(18)21/h4-7,12-13,34H,8-11,14H2,1-3H3,(H,29,30)
InChIKeyFDSJQADIUKXTSN-UHFFFAOYSA-N
XLogP5.46
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol?
The IUPAC name of [4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol (CID 158000895) is [4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol.
What is the SMILES notation for [4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol?
The canonical SMILES for [4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol is CC(C)(C)N1CCN(c2ccc(Nc3c(CO)cnc4ccc(Cl)nc34)cc2C(F)(F)F)CC1.
What is the InChIKey of [4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol?
The InChIKey is FDSJQADIUKXTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N5O/c1-23(2,3)33-10-8-32(9-11-33)19-6-4-16(12-17(19)24(26,27)28)30-21-15(14-34)13-29-18-5-7-20(25)31-22(18)21/h4-7,12-13,34H,8-11,14H2,1-3H3,(H,29,30).
What are the key properties of [4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol?
[4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol has a molecular weight of 493.96 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-tert-butylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-6-chloro-1,5-naphthyridin-3-yl]methanol is sourced from PubChem (CID 158000895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).