1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea

C25H33FN2O — CID 10453372

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C25H33FN2O/c1-17(2)21-8-7-9-22(18(3)4)23(21)28-24(29)27-16-25(14-5-6-15-25)19-10-12-20(26)13-11-19/h7-13,17-18H,5-6,14-16H2,1-4H3,(H2,27,28,29)
InChIKeyFMZVCBFPBHDUQZ-UHFFFAOYSA-N
MW396.55 g/mol
LogP6.71
Rot. Bonds6

About 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea (PubChem CID 10453372) has the molecular formula C25H33FN2O and a molecular weight of 396.55 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea
PubChem CID10453372
Molecular FormulaC25H33FN2O
Molecular Weight396.55 g/mol
Exact Mass396.26
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(F)cc2)CCCC1
InChIInChI=1S/C25H33FN2O/c1-17(2)21-8-7-9-22(18(3)4)23(21)28-24(29)27-16-25(14-5-6-15-25)19-10-12-20(26)13-11-19/h7-13,17-18H,5-6,14-16H2,1-4H3,(H2,27,28,29)
InChIKeyFMZVCBFPBHDUQZ-UHFFFAOYSA-N
XLogP6.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea (CID 10453372) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(F)cc2)CCCC1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea?
The InChIKey is FMZVCBFPBHDUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O/c1-17(2)21-8-7-9-22(18(3)4)23(21)28-24(29)27-16-25(14-5-6-15-25)19-10-12-20(26)13-11-19/h7-13,17-18H,5-6,14-16H2,1-4H3,(H2,27,28,29).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea has a molecular weight of 396.55 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]urea is sourced from PubChem (CID 10453372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).