N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide

C23H16ClF4N3O3 — CID 123270320

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2ccc3ncoc3c2)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H16ClF4N3O3/c1-33-19-7-6-17(31-21(19)12-2-4-16(25)15(24)8-12)14(23(26,27)28)10-29-22(32)13-3-5-18-20(9-13)34-11-30-18/h2-9,11,14H,10H2,1H3,(H,29,32)
InChIKeyHIDVRRUDMDARIJ-UHFFFAOYSA-N
MW493.84 g/mol
LogP5.77
Rot. Bonds6

About N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide

N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 123270320) has the molecular formula C23H16ClF4N3O3 and a molecular weight of 493.84 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide
PubChem CID123270320
Molecular FormulaC23H16ClF4N3O3
Molecular Weight493.84 g/mol
Exact Mass493.08
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide
SMILESCOc1ccc(C(CNC(=O)c2ccc3ncoc3c2)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H16ClF4N3O3/c1-33-19-7-6-17(31-21(19)12-2-4-16(25)15(24)8-12)14(23(26,27)28)10-29-22(32)13-3-5-18-20(9-13)34-11-30-18/h2-9,11,14H,10H2,1H3,(H,29,32)
InChIKeyHIDVRRUDMDARIJ-UHFFFAOYSA-N
XLogP5.77
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.84
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide (CID 123270320) is N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide is COc1ccc(C(CNC(=O)c2ccc3ncoc3c2)C(F)(F)F)nc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is HIDVRRUDMDARIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N3O3/c1-33-19-7-6-17(31-21(19)12-2-4-16(25)15(24)8-12)14(23(26,27)28)10-29-22(32)13-3-5-18-20(9-13)34-11-30-18/h2-9,11,14H,10H2,1H3,(H,29,32).
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 493.84 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoropropyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 123270320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).