(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C18H21F3N4O — CID 42368186

IUPAC(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(C)nc(N3CCC[C@@H](C(=O)NCC(F)(F)F)C3)nc2c1
InChIInChI=1S/C18H21F3N4O/c1-11-5-6-14-12(2)23-17(24-15(14)8-11)25-7-3-4-13(9-25)16(26)22-10-18(19,20)21/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,22,26)/t13-/m1/s1
InChIKeyHFNYCIJGPCDLMR-CYBMUJFWSA-N
MW366.39 g/mol
LogP3.14
Rot. Bonds3

About (3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 42368186) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is (3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID42368186
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(C)nc(N3CCC[C@@H](C(=O)NCC(F)(F)F)C3)nc2c1
InChIInChI=1S/C18H21F3N4O/c1-11-5-6-14-12(2)23-17(24-15(14)8-11)25-7-3-4-13(9-25)16(26)22-10-18(19,20)21/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,22,26)/t13-/m1/s1
InChIKeyHFNYCIJGPCDLMR-CYBMUJFWSA-N
XLogP3.14
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,7-dimethylquinazolin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 45172556
N-(3-hydroxy-2,2-dimethylpropyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45170878
N-(cyclohexylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45179400
N-cyclopropyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 118754402
1-(2-ethylquinolin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133402580
N-[2-(3-fluorophenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 45171020
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 42369759
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
CID 42275679
N-(cyclopropylmethyl)-1-(4,7-dimethylquinazolin-2-yl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 45179708
[(3S)-1-(4,7-dimethylquinazolin-2-yl)piperidin-3-yl]-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42438154
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 134799744
ethyl 2-[[1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carbonyl]amino]acetate
CID 6487050

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 42368186) is (3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is Cc1ccc2c(C)nc(N3CCC[C@@H](C(=O)NCC(F)(F)F)C3)nc2c1.
What is the InChIKey of (3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is HFNYCIJGPCDLMR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-11-5-6-14-12(2)23-17(24-15(14)8-11)25-7-3-4-13(9-25)16(26)22-10-18(19,20)21/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,22,26)/t13-/m1/s1.
What are the key properties of (3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
(3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 366.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 42368186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).