N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide

C29H25ClF5N5O3 — CID 162658454

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C29H25ClF5N5O3/c30-21-13-17(5-6-22(21)31)38-27-19-14-24(39-28(41)18-3-1-4-20(26(18)32)29(33,34)35)25(15-23(19)36-16-37-27)43-10-2-7-40-8-11-42-12-9-40/h1,3-6,13-16H,2,7-12H2,(H,39,41)(H,36,37,38)
InChIKeyLXVFBDACKZRBFJ-UHFFFAOYSA-N
MW621.99 g/mol
LogP6.68
Rot. Bonds9

About N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide

N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 162658454) has the molecular formula C29H25ClF5N5O3 and a molecular weight of 621.99 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID162658454
Molecular FormulaC29H25ClF5N5O3
Molecular Weight621.99 g/mol
Exact Mass621.16
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C29H25ClF5N5O3/c30-21-13-17(5-6-22(21)31)38-27-19-14-24(39-28(41)18-3-1-4-20(26(18)32)29(33,34)35)25(15-23(19)36-16-37-27)43-10-2-7-40-8-11-42-12-9-40/h1,3-6,13-16H,2,7-12H2,(H,39,41)(H,36,37,38)
InChIKeyLXVFBDACKZRBFJ-UHFFFAOYSA-N
XLogP6.68
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.99
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 162658454) is N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide is O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is LXVFBDACKZRBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF5N5O3/c30-21-13-17(5-6-22(21)31)38-27-19-14-24(39-28(41)18-3-1-4-20(26(18)32)29(33,34)35)25(15-23(19)36-16-37-27)43-10-2-7-40-8-11-42-12-9-40/h1,3-6,13-16H,2,7-12H2,(H,39,41)(H,36,37,38).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 621.99 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162658454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).