1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide

C22H21F3N4O2 — CID 154747536

IUPAC1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)15-6-7-17-18(12-15)27-19(28-21(17)31)13-29-10-8-14(9-11-29)20(30)26-16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,26,30)(H,27,28,31)
InChIKeyXWNAENWKLFBBJP-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.79
Rot. Bonds4

About 1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide

1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 154747536) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
PubChem CID154747536
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)CC1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)15-6-7-17-18(12-15)27-19(28-21(17)31)13-29-10-8-14(9-11-29)20(30)26-16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,26,30)(H,27,28,31)
InChIKeyXWNAENWKLFBBJP-UHFFFAOYSA-N
XLogP3.79
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
CID 170555945
N-phenyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18089156
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
1-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-N-phenylpiperidine-4-carboxamide
CID 135751825
1-[(1-ethylbenzimidazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 124830464
2-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875305
1-(naphthalen-1-ylmethyl)-N-phenylpiperidine-4-carboxamide
CID 18089122
1-(2,2,2-trifluoroacetyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 110344139
ethyl 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-4-carboxylate
CID 135543495
1-[2-(naphthalen-1-ylamino)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 16910314
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(naphthalen-1-ylmethyl)piperidine-4-carboxamide
CID 43924053
1-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]-N-phenylpiperidine-3-carboxamide
CID 137316079

Frequently Asked Questions

What is the IUPAC name of 1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide (CID 154747536) is 1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)CC1.
What is the InChIKey of 1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is XWNAENWKLFBBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)15-6-7-17-18(12-15)27-19(28-21(17)31)13-29-10-8-14(9-11-29)20(30)26-16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,26,30)(H,27,28,31).
What are the key properties of 1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide?
1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 154747536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).