4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide

C38H38FN5O3 — CID 25170416

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)Oc1ccc(F)cc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIInChI=1S/C38H38FN5O3/c1-23(2)31-17-26(20-40)18-33-36(31)47-38(43-33)28-7-5-27(6-8-28)37(45)42-21-25-13-15-44(16-14-25)35-12-9-29(22-41-35)32-19-30(39)10-11-34(32)46-24(3)4/h5-12,17-19,22-25H,13-16,21H2,1-4H3,(H,42,45)
InChIKeyNIAOMAGQEARZHM-UHFFFAOYSA-N
MW631.75 g/mol
LogP8.12
Rot. Bonds9

About 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (PubChem CID 25170416) has the molecular formula C38H38FN5O3 and a molecular weight of 631.75 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
PubChem CID25170416
Molecular FormulaC38H38FN5O3
Molecular Weight631.75 g/mol
Exact Mass631.30
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)Oc1ccc(F)cc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIInChI=1S/C38H38FN5O3/c1-23(2)31-17-26(20-40)18-33-36(31)47-38(43-33)28-7-5-27(6-8-28)37(45)42-21-25-13-15-44(16-14-25)35-12-9-29(22-41-35)32-19-30(39)10-11-34(32)46-24(3)4/h5-12,17-19,22-25H,13-16,21H2,1-4H3,(H,42,45)
InChIKeyNIAOMAGQEARZHM-UHFFFAOYSA-N
XLogP8.12
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (CID 25170416) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is CC(C)Oc1ccc(F)cc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1.
What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is NIAOMAGQEARZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O3/c1-23(2)31-17-26(20-40)18-33-36(31)47-38(43-33)28-7-5-27(6-8-28)37(45)42-21-25-13-15-44(16-14-25)35-12-9-29(22-41-35)32-19-30(39)10-11-34(32)46-24(3)4/h5-12,17-19,22-25H,13-16,21H2,1-4H3,(H,42,45).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 631.75 g/mol, XLogP of 8.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(5-fluoro-2-propan-2-yloxyphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25170416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).