N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C27H25F3N4O3 — CID 90407964

IUPACN-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n([C@H](C)C#N)c1
InChIInChI=1S/C27H25F3N4O3/c1-17-6-7-22(32-25(35)19-4-3-5-21(12-19)27(28,29)30)14-23(17)20-13-24(33-8-10-37-11-9-33)26(36)34(16-20)18(2)15-31/h3-7,12-14,16,18H,8-11H2,1-2H3,(H,32,35)/t18-/m1/s1
InChIKeyYBVLKMMGWXPQRX-GOSISDBHSA-N
MW510.52 g/mol
LogP5.02
Rot. Bonds5

About N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90407964) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID90407964
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC NameN-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n([C@H](C)C#N)c1
InChIInChI=1S/C27H25F3N4O3/c1-17-6-7-22(32-25(35)19-4-3-5-21(12-19)27(28,29)30)14-23(17)20-13-24(33-8-10-37-11-9-33)26(36)34(16-20)18(2)15-31/h3-7,12-14,16,18H,8-11H2,1-2H3,(H,32,35)/t18-/m1/s1
InChIKeyYBVLKMMGWXPQRX-GOSISDBHSA-N
XLogP5.02
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 90407964) is N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)c(=O)n([C@H](C)C#N)c1.
What is the InChIKey of N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is YBVLKMMGWXPQRX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-17-6-7-22(32-25(35)19-4-3-5-21(12-19)27(28,29)30)14-23(17)20-13-24(33-8-10-37-11-9-33)26(36)34(16-20)18(2)15-31/h3-7,12-14,16,18H,8-11H2,1-2H3,(H,32,35)/t18-/m1/s1.
What are the key properties of N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 510.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(1R)-1-cyanoethyl]-5-morpholin-4-yl-6-oxo-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90407964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).