N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

C27H25F3N4O5 — CID 138714534

IUPACN-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC2)c(N2CCOCC2=O)c1
InChIInChI=1S/C27H25F3N4O5/c1-16-22(11-20(13-31-16)33-25(36)17-3-2-4-19(9-17)27(28,29)30)18-10-23(34-6-8-38-15-24(34)35)26(32-12-18)39-21-5-7-37-14-21/h2-4,9-13,21H,5-8,14-15H2,1H3,(H,33,36)/t21-/m0/s1
InChIKeySZSHXYPGPBQNKS-NRFANRHFSA-N
MW542.51 g/mol
LogP4.25
Rot. Bonds6

About N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 138714534) has the molecular formula C27H25F3N4O5 and a molecular weight of 542.51 g/mol. Its IUPAC name is N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
PubChem CID138714534
Molecular FormulaC27H25F3N4O5
Molecular Weight542.51 g/mol
Exact Mass542.18
IUPAC NameN-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC2)c(N2CCOCC2=O)c1
InChIInChI=1S/C27H25F3N4O5/c1-16-22(11-20(13-31-16)33-25(36)17-3-2-4-19(9-17)27(28,29)30)18-10-23(34-6-8-38-15-24(34)35)26(32-12-18)39-21-5-7-37-14-21/h2-4,9-13,21H,5-8,14-15H2,1H3,(H,33,36)/t21-/m0/s1
InChIKeySZSHXYPGPBQNKS-NRFANRHFSA-N
XLogP4.25
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 138714534) is N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(O[C@H]2CCOC2)c(N2CCOCC2=O)c1.
What is the InChIKey of N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SZSHXYPGPBQNKS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25F3N4O5/c1-16-22(11-20(13-31-16)33-25(36)17-3-2-4-19(9-17)27(28,29)30)18-10-23(34-6-8-38-15-24(34)35)26(32-12-18)39-21-5-7-37-14-21/h2-4,9-13,21H,5-8,14-15H2,1H3,(H,33,36)/t21-/m0/s1.
What are the key properties of N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide?
N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 542.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-5-[6-[(3S)-oxolan-3-yl]oxy-5-(3-oxomorpholin-4-yl)-3-pyridinyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138714534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).