N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide

C24H30FN3O3 — CID 170720221

IUPACN-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CCCC2)nc1C(=O)Nc1cc(C)c(OC2CC3CC(C3)C2)c(F)c1
InChIInChI=1S/C24H30FN3O3/c1-3-20-21(27-24(31-20)28-6-4-5-7-28)23(29)26-17-8-14(2)22(19(25)13-17)30-18-11-15-9-16(10-15)12-18/h8,13,15-16,18H,3-7,9-12H2,1-2H3,(H,26,29)
InChIKeyWVOQUIDVNPIZIS-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.10
Rot. Bonds6

About N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide

N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide (PubChem CID 170720221) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide
PubChem CID170720221
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC NameN-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide
SMILESCCc1oc(N2CCCC2)nc1C(=O)Nc1cc(C)c(OC2CC3CC(C3)C2)c(F)c1
InChIInChI=1S/C24H30FN3O3/c1-3-20-21(27-24(31-20)28-6-4-5-7-28)23(29)26-17-8-14(2)22(19(25)13-17)30-18-11-15-9-16(10-15)12-18/h8,13,15-16,18H,3-7,9-12H2,1-2H3,(H,26,29)
InChIKeyWVOQUIDVNPIZIS-UHFFFAOYSA-N
XLogP5.10
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide (CID 170720221) is N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide is CCc1oc(N2CCCC2)nc1C(=O)Nc1cc(C)c(OC2CC3CC(C3)C2)c(F)c1.
What is the InChIKey of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide?
The InChIKey is WVOQUIDVNPIZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-3-20-21(27-24(31-20)28-6-4-5-7-28)23(29)26-17-8-14(2)22(19(25)13-17)30-18-11-15-9-16(10-15)12-18/h8,13,15-16,18H,3-7,9-12H2,1-2H3,(H,26,29).
What are the key properties of N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide?
N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide has a molecular weight of 427.52 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bicyclo[3.1.1]heptanyloxy)-3-fluoro-5-methylphenyl]-5-ethyl-2-pyrrolidin-1-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 170720221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).