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

C25H23ClF3N3O3 — CID 11540685

IUPAC4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC(C)COc1ccc(NC(=O)c2cccc3c2OCCN3c2ncccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C25H23ClF3N3O3/c1-15(2)14-35-21-9-8-16(13-18(21)25(27,28)29)31-24(33)17-5-3-7-20-22(17)34-12-11-32(20)23-19(26)6-4-10-30-23/h3-10,13,15H,11-12,14H2,1-2H3,(H,31,33)
InChIKeyRVMQCSRVQLZLQE-UHFFFAOYSA-N
MW505.92 g/mol
LogP6.57
Rot. Bonds6

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

4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 11540685) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID11540685
Molecular FormulaC25H23ClF3N3O3
Molecular Weight505.92 g/mol
Exact Mass505.14
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCC(C)COc1ccc(NC(=O)c2cccc3c2OCCN3c2ncccc2Cl)cc1C(F)(F)F
InChIInChI=1S/C25H23ClF3N3O3/c1-15(2)14-35-21-9-8-16(13-18(21)25(27,28)29)31-24(33)17-5-3-7-20-22(17)34-12-11-32(20)23-19(26)6-4-10-30-23/h3-10,13,15H,11-12,14H2,1-2H3,(H,31,33)
InChIKeyRVMQCSRVQLZLQE-UHFFFAOYSA-N
XLogP6.57
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 56.57
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-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 11540685) is 4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CC(C)COc1ccc(NC(=O)c2cccc3c2OCCN3c2ncccc2Cl)cc1C(F)(F)F.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is RVMQCSRVQLZLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3/c1-15(2)14-35-21-9-8-16(13-18(21)25(27,28)29)31-24(33)17-5-3-7-20-22(17)34-12-11-32(20)23-19(26)6-4-10-30-23/h3-10,13,15H,11-12,14H2,1-2H3,(H,31,33).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-(3-chloro-2-pyridinyl)-N-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 505.92 g/mol, XLogP of 6.57, 6 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-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 11540685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).