3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea

C32H42F2N2O5 — CID 176799218

IUPAC3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea
SMILESCCOc1c(C(C)=O)ccc([C@@H](C)N(CCCC(F)(F)c2ccccc2)C(=O)NC2(C(C)=O)CC(OCC)C2)c1C
InChIInChI=1S/C32H42F2N2O5/c1-7-40-26-19-31(20-26,24(6)38)35-30(39)36(18-12-17-32(33,34)25-13-10-9-11-14-25)22(4)27-15-16-28(23(5)37)29(21(27)3)41-8-2/h9-11,13-16,22,26H,7-8,12,17-20H2,1-6H3,(H,35,39)/t22-,26?,31?/m1/s1
InChIKeyVRUZGDUBDGSKCS-NTIDHFGRSA-N
MW572.69 g/mol
LogP6.77
Rot. Bonds14

About 3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea

3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea (PubChem CID 176799218) has the molecular formula C32H42F2N2O5 and a molecular weight of 572.69 g/mol. Its IUPAC name is 3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea.

Molecular Properties

Compound Name3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea
PubChem CID176799218
Molecular FormulaC32H42F2N2O5
Molecular Weight572.69 g/mol
Exact Mass572.31
IUPAC Name3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea
SMILESCCOc1c(C(C)=O)ccc([C@@H](C)N(CCCC(F)(F)c2ccccc2)C(=O)NC2(C(C)=O)CC(OCC)C2)c1C
InChIInChI=1S/C32H42F2N2O5/c1-7-40-26-19-31(20-26,24(6)38)35-30(39)36(18-12-17-32(33,34)25-13-10-9-11-14-25)22(4)27-15-16-28(23(5)37)29(21(27)3)41-8-2/h9-11,13-16,22,26H,7-8,12,17-20H2,1-6H3,(H,35,39)/t22-,26?,31?/m1/s1
InChIKeyVRUZGDUBDGSKCS-NTIDHFGRSA-N
XLogP6.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea?
The IUPAC name of 3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea (CID 176799218) is 3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea.
What is the SMILES notation for 3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea?
The canonical SMILES for 3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea is CCOc1c(C(C)=O)ccc([C@@H](C)N(CCCC(F)(F)c2ccccc2)C(=O)NC2(C(C)=O)CC(OCC)C2)c1C.
What is the InChIKey of 3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea?
The InChIKey is VRUZGDUBDGSKCS-NTIDHFGRSA-N. The full InChI is InChI=1S/C32H42F2N2O5/c1-7-40-26-19-31(20-26,24(6)38)35-30(39)36(18-12-17-32(33,34)25-13-10-9-11-14-25)22(4)27-15-16-28(23(5)37)29(21(27)3)41-8-2/h9-11,13-16,22,26H,7-8,12,17-20H2,1-6H3,(H,35,39)/t22-,26?,31?/m1/s1.
What are the key properties of 3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea?
3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea has a molecular weight of 572.69 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetyl-3-ethoxycyclobutyl)-1-[(1R)-1-(4-acetyl-3-ethoxy-2-methylphenyl)ethyl]-1-(4,4-difluoro-4-phenylbutyl)urea is sourced from PubChem (CID 176799218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).