[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate

C27H27FN4O3 — CID 69125018

IUPAC[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate
SMILESCN(CCN1CCCC1)c1nc2cc(NC(=O)Oc3ccc(-c4ccc(F)cc4)cc3)ccc2o1
InChIInChI=1S/C27H27FN4O3/c1-31(16-17-32-14-2-3-15-32)26-30-24-18-22(10-13-25(24)35-26)29-27(33)34-23-11-6-20(7-12-23)19-4-8-21(28)9-5-19/h4-13,18H,2-3,14-17H2,1H3,(H,29,33)
InChIKeyHRXHFQSCKKIUPZ-UHFFFAOYSA-N
MW474.54 g/mol
LogP5.78
Rot. Bonds7

About [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate

[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate (PubChem CID 69125018) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate
PubChem CID69125018
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate
SMILESCN(CCN1CCCC1)c1nc2cc(NC(=O)Oc3ccc(-c4ccc(F)cc4)cc3)ccc2o1
InChIInChI=1S/C27H27FN4O3/c1-31(16-17-32-14-2-3-15-32)26-30-24-18-22(10-13-25(24)35-26)29-27(33)34-23-11-6-20(7-12-23)19-4-8-21(28)9-5-19/h4-13,18H,2-3,14-17H2,1H3,(H,29,33)
InChIKeyHRXHFQSCKKIUPZ-UHFFFAOYSA-N
XLogP5.78
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate?
The IUPAC name of [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate (CID 69125018) is [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate.
What is the SMILES notation for [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate?
The canonical SMILES for [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate is CN(CCN1CCCC1)c1nc2cc(NC(=O)Oc3ccc(-c4ccc(F)cc4)cc3)ccc2o1.
What is the InChIKey of [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate?
The InChIKey is HRXHFQSCKKIUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-31(16-17-32-14-2-3-15-32)26-30-24-18-22(10-13-25(24)35-26)29-27(33)34-23-11-6-20(7-12-23)19-4-8-21(28)9-5-19/h4-13,18H,2-3,14-17H2,1H3,(H,29,33).
What are the key properties of [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate?
[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate has a molecular weight of 474.54 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate is sourced from PubChem (CID 69125018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).