3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide

C21H27F3N4O3 — CID 142943070

IUPAC3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide
SMILESNC(=O)N1CN(C(=O)C2CCC(NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H27F3N4O3/c22-21(23,24)15-2-4-18-14(9-15)11-27(12-28(18)20(25)30)19(29)13-1-3-17(10-13)26-16-5-7-31-8-6-16/h2,4,9,13,16-17,26H,1,3,5-8,10-12H2,(H2,25,30)
InChIKeyMOCDZVKTWLJSDQ-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.83
Rot. Bonds3

About 3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide

3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide (PubChem CID 142943070) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is 3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide.

Molecular Properties

Compound Name3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide
PubChem CID142943070
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide
SMILESNC(=O)N1CN(C(=O)C2CCC(NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H27F3N4O3/c22-21(23,24)15-2-4-18-14(9-15)11-27(12-28(18)20(25)30)19(29)13-1-3-17(10-13)26-16-5-7-31-8-6-16/h2,4,9,13,16-17,26H,1,3,5-8,10-12H2,(H2,25,30)
InChIKeyMOCDZVKTWLJSDQ-UHFFFAOYSA-N
XLogP2.83
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide with MolForge

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Related Compounds

2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826829
ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142827006
[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142826952
[4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
CID 142826926
cyclobutane;[3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826435
[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 129171652
[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142827013
[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826940
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
oxan-4-yl-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 52572016
[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142826796
[8-amino-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]methanone
CID 169158453

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide?
The IUPAC name of 3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide (CID 142943070) is 3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide.
What is the SMILES notation for 3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide?
The canonical SMILES for 3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide is NC(=O)N1CN(C(=O)C2CCC(NC3CCOCC3)C2)Cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide?
The InChIKey is MOCDZVKTWLJSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c22-21(23,24)15-2-4-18-14(9-15)11-27(12-28(18)20(25)30)19(29)13-1-3-17(10-13)26-16-5-7-31-8-6-16/h2,4,9,13,16-17,26H,1,3,5-8,10-12H2,(H2,25,30).
What are the key properties of 3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide?
3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide has a molecular weight of 440.47 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide is sourced from PubChem (CID 142943070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).