4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C20H14ClF3N4O2 — CID 11604490

IUPAC4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C20H14ClF3N4O2/c21-14-4-2-8-25-18(14)28-9-10-30-17-13(3-1-5-15(17)28)19(29)27-16-7-6-12(11-26-16)20(22,23)24/h1-8,11H,9-10H2,(H,26,27,29)
InChIKeyIMQMMRHCABXBBP-UHFFFAOYSA-N
MW434.81 g/mol
LogP4.93
Rot. Bonds3

About 4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 11604490) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID11604490
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cn1)c1cccc2c1OCCN2c1ncccc1Cl
InChIInChI=1S/C20H14ClF3N4O2/c21-14-4-2-8-25-18(14)28-9-10-30-17-13(3-1-5-15(17)28)19(29)27-16-7-6-12(11-26-16)20(22,23)24/h1-8,11H,9-10H2,(H,26,27,29)
InChIKeyIMQMMRHCABXBBP-UHFFFAOYSA-N
XLogP4.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 11604490) is 4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is O=C(Nc1ccc(C(F)(F)F)cn1)c1cccc2c1OCCN2c1ncccc1Cl.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is IMQMMRHCABXBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c21-14-4-2-8-25-18(14)28-9-10-30-17-13(3-1-5-15(17)28)19(29)27-16-7-6-12(11-26-16)20(22,23)24/h1-8,11H,9-10H2,(H,26,27,29).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 434.81 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 11604490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).