(3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C24H20F5N3O4 — CID 23628075

IUPAC(3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(N2c3cccc(C(=O)Nc4cc(F)c(OCC(F)(F)F)c(F)c4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C24H20F5N3O4/c1-13-5-6-20(30-9-13)32-15(10-33)11-35-21-16(3-2-4-19(21)32)23(34)31-14-7-17(25)22(18(26)8-14)36-12-24(27,28)29/h2-9,15,33H,10-12H2,1H3,(H,31,34)/t15-/m0/s1
InChIKeyRPAMBIQBMQRYLH-HNNXBMFYSA-N
MW509.43 g/mol
LogP4.75
Rot. Bonds6

About (3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

(3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 23628075) has the molecular formula C24H20F5N3O4 and a molecular weight of 509.43 g/mol. Its IUPAC name is (3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID23628075
Molecular FormulaC24H20F5N3O4
Molecular Weight509.43 g/mol
Exact Mass509.14
IUPAC Name(3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1ccc(N2c3cccc(C(=O)Nc4cc(F)c(OCC(F)(F)F)c(F)c4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C24H20F5N3O4/c1-13-5-6-20(30-9-13)32-15(10-33)11-35-21-16(3-2-4-19(21)32)23(34)31-14-7-17(25)22(18(26)8-14)36-12-24(27,28)29/h2-9,15,33H,10-12H2,1H3,(H,31,34)/t15-/m0/s1
InChIKeyRPAMBIQBMQRYLH-HNNXBMFYSA-N
XLogP4.75
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of (3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 23628075) is (3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for (3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for (3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1ccc(N2c3cccc(C(=O)Nc4cc(F)c(OCC(F)(F)F)c(F)c4)c3OC[C@@H]2CO)nc1.
What is the InChIKey of (3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is RPAMBIQBMQRYLH-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20F5N3O4/c1-13-5-6-20(30-9-13)32-15(10-33)11-35-21-16(3-2-4-19(21)32)23(34)31-14-7-17(25)22(18(26)8-14)36-12-24(27,28)29/h2-9,15,33H,10-12H2,1H3,(H,31,34)/t15-/m0/s1.
What are the key properties of (3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
(3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 509.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 23628075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).