N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide

C26H21ClF3N5O — CID 68942092

IUPACN-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide
SMILESO=C(Nc1ccc(CNc2nc(N3CCC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClF3N5O/c27-19-7-4-17(5-8-19)24(36)32-20-9-2-16(3-10-20)15-31-23-21-14-18(26(28,29)30)6-11-22(21)33-25(34-23)35-12-1-13-35/h2-11,14H,1,12-13,15H2,(H,32,36)(H,31,33,34)
InChIKeyFPOQWUUNEGMWGM-UHFFFAOYSA-N
MW511.94 g/mol
LogP6.38
Rot. Bonds6

About N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide

N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide (PubChem CID 68942092) has the molecular formula C26H21ClF3N5O and a molecular weight of 511.94 g/mol. Its IUPAC name is N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide
PubChem CID68942092
Molecular FormulaC26H21ClF3N5O
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC NameN-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide
SMILESO=C(Nc1ccc(CNc2nc(N3CCC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClF3N5O/c27-19-7-4-17(5-8-19)24(36)32-20-9-2-16(3-10-20)15-31-23-21-14-18(26(28,29)30)6-11-22(21)33-25(34-23)35-12-1-13-35/h2-11,14H,1,12-13,15H2,(H,32,36)(H,31,33,34)
InChIKeyFPOQWUUNEGMWGM-UHFFFAOYSA-N
XLogP6.38
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.94
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide?
The IUPAC name of N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide (CID 68942092) is N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide is O=C(Nc1ccc(CNc2nc(N3CCC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide?
The InChIKey is FPOQWUUNEGMWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N5O/c27-19-7-4-17(5-8-19)24(36)32-20-9-2-16(3-10-20)15-31-23-21-14-18(26(28,29)30)6-11-22(21)33-25(34-23)35-12-1-13-35/h2-11,14H,1,12-13,15H2,(H,32,36)(H,31,33,34).
What are the key properties of N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide?
N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide has a molecular weight of 511.94 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(azetidin-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 68942092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).