N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C27H27F3N4O3 — CID 123997717

IUPACN-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C1=CN=C(OC(C)C#N)C(N2CCOCC2)C1
InChIInChI=1S/C27H27F3N4O3/c1-17-6-7-22(33-25(35)19-4-3-5-21(12-19)27(28,29)30)14-23(17)20-13-24(34-8-10-36-11-9-34)26(32-16-20)37-18(2)15-31/h3-7,12,14,16,18,24H,8-11,13H2,1-2H3,(H,33,35)
InChIKeyVADLIKZBAANVGC-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.04
Rot. Bonds5

About N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 123997717) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID123997717
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC NameN-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C1=CN=C(OC(C)C#N)C(N2CCOCC2)C1
InChIInChI=1S/C27H27F3N4O3/c1-17-6-7-22(33-25(35)19-4-3-5-21(12-19)27(28,29)30)14-23(17)20-13-24(34-8-10-36-11-9-34)26(32-16-20)37-18(2)15-31/h3-7,12,14,16,18,24H,8-11,13H2,1-2H3,(H,33,35)
InChIKeyVADLIKZBAANVGC-UHFFFAOYSA-N
XLogP5.04
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 138714306
N-[4-methyl-3-(5-morpholin-4-yl-3-oxocyclohexa-1,4-dien-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 158707927
N-[4-methyl-3-(5-methyl-2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296506
N-[3-(1-ethyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90407897
ethane;N-[4-methyl-3-(4-morpholin-4-yl-6-prop-1-en-2-ylpyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 144717584
N-[4-methyl-3-(4-morpholin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 118887175
N-[3-[2-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90456682
N-[3-methyl-4-[1-(oxan-4-yl)ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 91565883
ethane;N-[3-(6-hex-5-ynoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 142464641
N-[4-methyl-3-[5-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]-3-pyridinyl]phenyl]-3-(trifluoromethyl)benzamide
CID 135390522
N-[4-methyl-3-(4-morpholin-4-yl-5,5-dioxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90456897
N-[3-[2-(4-hydroxypiperidin-1-yl)-6-(oxan-4-yl)-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 134609566

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 123997717) is N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C1=CN=C(OC(C)C#N)C(N2CCOCC2)C1.
What is the InChIKey of N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VADLIKZBAANVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-17-6-7-22(33-25(35)19-4-3-5-21(12-19)27(28,29)30)14-23(17)20-13-24(34-8-10-36-11-9-34)26(32-16-20)37-18(2)15-31/h3-7,12,14,16,18,24H,8-11,13H2,1-2H3,(H,33,35).
What are the key properties of N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 512.53 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-cyanoethoxy)-3-morpholin-4-yl-3,4-dihydropyridin-5-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123997717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).