N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

C21H17F10N3O4 — CID 86688144

IUPACN-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16F7N3O2.C2HF3O2/c20-14-10-11(3-4-12(14)18(21,22)23)15(28-17(30)29-6-8-31-9-7-29)16-13(19(24,25)26)2-1-5-27-16;3-2(4,5)1(6)7/h1-5,10,15H,6-9H2,(H,28,30);(H,6,7)/t15-;/m0./s1
InChIKeyITBCQZYMWNRATD-RSAXXLAASA-N
MW565.36 g/mol
LogP5.02
Rot. Bonds3

About N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86688144) has the molecular formula C21H17F10N3O4 and a molecular weight of 565.36 g/mol. Its IUPAC name is N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86688144
Molecular FormulaC21H17F10N3O4
Molecular Weight565.36 g/mol
Exact Mass565.11
IUPAC NameN-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16F7N3O2.C2HF3O2/c20-14-10-11(3-4-12(14)18(21,22)23)15(28-17(30)29-6-8-31-9-7-29)16-13(19(24,25)26)2-1-5-27-16;3-2(4,5)1(6)7/h1-5,10,15H,6-9H2,(H,28,30);(H,6,7)/t15-;/m0./s1
InChIKeyITBCQZYMWNRATD-RSAXXLAASA-N
XLogP5.02
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.36
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 86688144) is N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H](c1ccc(C(F)(F)F)c(F)c1)c1ncccc1C(F)(F)F)N1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ITBCQZYMWNRATD-RSAXXLAASA-N. The full InChI is InChI=1S/C19H16F7N3O2.C2HF3O2/c20-14-10-11(3-4-12(14)18(21,22)23)15(28-17(30)29-6-8-31-9-7-29)16-13(19(24,25)26)2-1-5-27-16;3-2(4,5)1(6)7/h1-5,10,15H,6-9H2,(H,28,30);(H,6,7)/t15-;/m0./s1.
What are the key properties of N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.36 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86688144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).