3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C22H20ClF3N4O — CID 42809709

IUPAC3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCNc1nc(C2CC2)nc2cc(Cl)ccc12)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N4O/c23-16-6-7-17-18(11-16)29-20(14-4-5-14)30-21(17)27-9-8-19(31)28-12-13-2-1-3-15(10-13)22(24,25)26/h1-3,6-7,10-11,14H,4-5,8-9,12H2,(H,28,31)(H,27,29,30)
InChIKeyUGUAJLFLPLXXPW-UHFFFAOYSA-N
MW448.88 g/mol
LogP5.30
Rot. Bonds7

About 3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 42809709) has the molecular formula C22H20ClF3N4O and a molecular weight of 448.88 g/mol. Its IUPAC name is 3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID42809709
Molecular FormulaC22H20ClF3N4O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCNc1nc(C2CC2)nc2cc(Cl)ccc12)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N4O/c23-16-6-7-17-18(11-16)29-20(14-4-5-14)30-21(17)27-9-8-19(31)28-12-13-2-1-3-15(10-13)22(24,25)26/h1-3,6-7,10-11,14H,4-5,8-9,12H2,(H,28,31)(H,27,29,30)
InChIKeyUGUAJLFLPLXXPW-UHFFFAOYSA-N
XLogP5.30
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 42809242
2-cyclohexyl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 69222459
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789
3-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100765319
N-[3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]cyclopentanecarboxamide
CID 46450428
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate
CID 46860400
N-cyclohexyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanamide
CID 60547814
3-(5-methylpyrazol-1-yl)-N-[[4-[[3-(trifluoromethyl)phenyl]methylamino]quinazolin-2-yl]methyl]propanamide
CID 42483287
N-[2-[(7-chloro-2-phenylquinazolin-4-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 42809231
N-benzyl-3-[4-chloro-3-(trifluoromethyl)anilino]propanamide
CID 109018886

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 42809709) is 3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is O=C(CCNc1nc(C2CC2)nc2cc(Cl)ccc12)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is UGUAJLFLPLXXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O/c23-16-6-7-17-18(11-16)29-20(14-4-5-14)30-21(17)27-9-8-19(31)28-12-13-2-1-3-15(10-13)22(24,25)26/h1-3,6-7,10-11,14H,4-5,8-9,12H2,(H,28,31)(H,27,29,30).
What are the key properties of 3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 448.88 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-2-cyclopropylquinazolin-4-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 42809709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).