N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide

C32H36ClF3N6O3 — CID 129077258

IUPACN-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(Cl)ccc4C(F)(F)F)ccc3N)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C32H36ClF3N6O3/c1-42-12-8-19(9-13-42)20-2-4-24(27(17-20)39-23-10-14-44-15-11-23)31(43)41-30(38)29-26(37)6-7-28(40-29)45-18-21-16-22(33)3-5-25(21)32(34,35)36/h2-7,16-17,19,23,39H,8-15,18,37H2,1H3,(H2,38,41,43)
InChIKeyBWMAEBPOCKIBOC-UHFFFAOYSA-N
MW645.13 g/mol
LogP5.86
Rot. Bonds8

About N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide

N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 129077258) has the molecular formula C32H36ClF3N6O3 and a molecular weight of 645.13 g/mol. Its IUPAC name is N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID129077258
Molecular FormulaC32H36ClF3N6O3
Molecular Weight645.13 g/mol
Exact Mass644.25
IUPAC NameN-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide
SMILESCN1CCC(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(Cl)ccc4C(F)(F)F)ccc3N)c(NC3CCOCC3)c2)CC1
InChIInChI=1S/C32H36ClF3N6O3/c1-42-12-8-19(9-13-42)20-2-4-24(27(17-20)39-23-10-14-44-15-11-23)31(43)41-30(38)29-26(37)6-7-28(40-29)45-18-21-16-22(33)3-5-25(21)32(34,35)36/h2-7,16-17,19,23,39H,8-15,18,37H2,1H3,(H2,38,41,43)
InChIKeyBWMAEBPOCKIBOC-UHFFFAOYSA-N
XLogP5.86
TPSA128.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.13
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide (CID 129077258) is N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide is CN1CCC(c2ccc(C(=O)/N=C(\N)c3nc(OCc4cc(Cl)ccc4C(F)(F)F)ccc3N)c(NC3CCOCC3)c2)CC1.
What is the InChIKey of N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is BWMAEBPOCKIBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClF3N6O3/c1-42-12-8-19(9-13-42)20-2-4-24(27(17-20)39-23-10-14-44-15-11-23)31(43)41-30(38)29-26(37)6-7-28(40-29)45-18-21-16-22(33)3-5-25(21)32(34,35)36/h2-7,16-17,19,23,39H,8-15,18,37H2,1H3,(H2,38,41,43).
What are the key properties of N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide?
N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 645.13 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[3-amino-6-[[5-chloro-2-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]methylidene]-4-(1-methylpiperidin-4-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 129077258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).