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

C27H25F3N4O3 — CID 90408059

IUPACN-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H](C)C#N)c(N2CCOCC2)c1
InChIInChI=1S/C27H25F3N4O3/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/h3-7,12-14,16,18H,8-11H2,1-2H3,(H,33,35)/t18-/m1/s1
InChIKeyVXMIFMXPRCRODA-GOSISDBHSA-N
MW510.52 g/mol
LogP5.46
Rot. Bonds6

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

N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90408059) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID90408059
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC NameN-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H](C)C#N)c(N2CCOCC2)c1
InChIInChI=1S/C27H25F3N4O3/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/h3-7,12-14,16,18H,8-11H2,1-2H3,(H,33,35)/t18-/m1/s1
InChIKeyVXMIFMXPRCRODA-GOSISDBHSA-N
XLogP5.46
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 90408059) is N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H](C)C#N)c(N2CCOCC2)c1.
What is the InChIKey of N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VXMIFMXPRCRODA-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25F3N4O3/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/h3-7,12-14,16,18H,8-11H2,1-2H3,(H,33,35)/t18-/m1/s1.
What are the key properties of N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 510.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[(1R)-1-cyanoethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90408059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).