4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide

C27H23ClF3N5O — CID 68941050

IUPAC4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CNc2nc(N3CCCC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClF3N5O/c28-20-8-5-18(6-9-20)25(37)33-21-10-3-17(4-11-21)16-32-24-22-15-19(27(29,30)31)7-12-23(22)34-26(35-24)36-13-1-2-14-36/h3-12,15H,1-2,13-14,16H2,(H,33,37)(H,32,34,35)
InChIKeyKBTMSHBWOZXTIL-UHFFFAOYSA-N
MW525.96 g/mol
LogP6.77
Rot. Bonds6

About 4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide

4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (PubChem CID 68941050) has the molecular formula C27H23ClF3N5O and a molecular weight of 525.96 g/mol. Its IUPAC name is 4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
PubChem CID68941050
Molecular FormulaC27H23ClF3N5O
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Name4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CNc2nc(N3CCCC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C27H23ClF3N5O/c28-20-8-5-18(6-9-20)25(37)33-21-10-3-17(4-11-21)16-32-24-22-15-19(27(29,30)31)7-12-23(22)34-26(35-24)36-13-1-2-14-36/h3-12,15H,1-2,13-14,16H2,(H,33,37)(H,32,34,35)
InChIKeyKBTMSHBWOZXTIL-UHFFFAOYSA-N
XLogP6.77
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide (CID 68941050) is 4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is O=C(Nc1ccc(CNc2nc(N3CCCC3)nc3ccc(C(F)(F)F)cc23)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
The InChIKey is KBTMSHBWOZXTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O/c28-20-8-5-18(6-9-20)25(37)33-21-10-3-17(4-11-21)16-32-24-22-15-19(27(29,30)31)7-12-23(22)34-26(35-24)36-13-1-2-14-36/h3-12,15H,1-2,13-14,16H2,(H,33,37)(H,32,34,35).
What are the key properties of 4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide?
4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide has a molecular weight of 525.96 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[[2-pyrrolidin-1-yl-6-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 68941050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).