5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

C20H18F3N5O2 — CID 78135306

IUPAC5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1ccc(NC2CNCC2c2cccc(OC(F)(F)F)c2)c2cncnc12
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)30-12-3-1-2-11(6-12)14-7-25-9-17(14)28-16-5-4-13(19(24)29)18-15(16)8-26-10-27-18/h1-6,8,10,14,17,25,28H,7,9H2,(H2,24,29)
InChIKeyKEKMTFSRYLVCEZ-UHFFFAOYSA-N
MW417.39 g/mol
LogP2.79
Rot. Bonds5

About 5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (PubChem CID 78135306) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
PubChem CID78135306
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1ccc(NC2CNCC2c2cccc(OC(F)(F)F)c2)c2cncnc12
InChIInChI=1S/C20H18F3N5O2/c21-20(22,23)30-12-3-1-2-11(6-12)14-7-25-9-17(14)28-16-5-4-13(19(24)29)18-15(16)8-26-10-27-18/h1-6,8,10,14,17,25,28H,7,9H2,(H2,24,29)
InChIKeyKEKMTFSRYLVCEZ-UHFFFAOYSA-N
XLogP2.79
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165
2-Amino-N-[4-Methoxy-3-(Trifluoromethyl)phenyl]-4-Methyl-3-[2-(Methylamino)quinazolin-6-Yl]benzamide
CID 86583042
N-[2-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76325055
4-[(3-Methoxyphenyl)methylamino]quinazoline-8-carboxamide
CID 66762608
4-[[5-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-(2,6-dimethylphenyl)benzamide
CID 72724782
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724784
N-(2,6-dimethylphenyl)-4-[[5-fluoro-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724858
N-(2,6-dimethylphenyl)-4-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724860
N-(2,6-dimethylphenyl)-4-[methyl-[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724931
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724985

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The IUPAC name of 5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (CID 78135306) is 5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is NC(=O)c1ccc(NC2CNCC2c2cccc(OC(F)(F)F)c2)c2cncnc12.
What is the InChIKey of 5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The InChIKey is KEKMTFSRYLVCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c21-20(22,23)30-12-3-1-2-11(6-12)14-7-25-9-17(14)28-16-5-4-13(19(24)29)18-15(16)8-26-10-27-18/h1-6,8,10,14,17,25,28H,7,9H2,(H2,24,29).
What are the key properties of 5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 78135306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).