N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H25F3N4O4 — CID 129272006

IUPACN-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C(=O)O[C@H]2COCC[C@@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C27H25F3N4O4/c1-3-34-24-21(19-7-9-37-14-22(19)38-26(34)36)10-17(13-32-24)20-12-18(5-4-15(20)2)33-25(35)16-6-8-31-23(11-16)27(28,29)30/h4-6,8,10-13,19,22H,3,7,9,14H2,1-2H3,(H,33,35)/t19-,22+/m1/s1
InChIKeySVDGLUJCRNMJCZ-KNQAVFIVSA-N
MW526.52 g/mol
LogP5.57
Rot. Bonds4

About N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129272006) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129272006
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC NameN-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCCN1C(=O)O[C@H]2COCC[C@@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C27H25F3N4O4/c1-3-34-24-21(19-7-9-37-14-22(19)38-26(34)36)10-17(13-32-24)20-12-18(5-4-15(20)2)33-25(35)16-6-8-31-23(11-16)27(28,29)30/h4-6,8,10-13,19,22H,3,7,9,14H2,1-2H3,(H,33,35)/t19-,22+/m1/s1
InChIKeySVDGLUJCRNMJCZ-KNQAVFIVSA-N
XLogP5.57
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129272006) is N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CCN1C(=O)O[C@H]2COCC[C@@H]2c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc21.
What is the InChIKey of N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is SVDGLUJCRNMJCZ-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c1-3-34-24-21(19-7-9-37-14-22(19)38-26(34)36)10-17(13-32-24)20-12-18(5-4-15(20)2)33-25(35)16-6-8-31-23(11-16)27(28,29)30/h4-6,8,10-13,19,22H,3,7,9,14H2,1-2H3,(H,33,35)/t19-,22+/m1/s1.
What are the key properties of N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 526.52 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,7R)-10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129272006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).