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

C26H33F3N2O — CID 10478748

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C26H33F3N2O/c1-17(2)21-8-7-9-22(18(3)4)23(21)31-24(32)30-16-25(14-5-6-15-25)19-10-12-20(13-11-19)26(27,28)29/h7-13,17-18H,5-6,14-16H2,1-4H3,(H2,30,31,32)
InChIKeyASAHGMWBMFBXLP-UHFFFAOYSA-N
MW446.56 g/mol
LogP7.59
Rot. Bonds6

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

1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea (PubChem CID 10478748) has the molecular formula C26H33F3N2O and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea
PubChem CID10478748
Molecular FormulaC26H33F3N2O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(C(F)(F)F)cc2)CCCC1
InChIInChI=1S/C26H33F3N2O/c1-17(2)21-8-7-9-22(18(3)4)23(21)31-24(32)30-16-25(14-5-6-15-25)19-10-12-20(13-11-19)26(27,28)29/h7-13,17-18H,5-6,14-16H2,1-4H3,(H2,30,31,32)
InChIKeyASAHGMWBMFBXLP-UHFFFAOYSA-N
XLogP7.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 57.59
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-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea (CID 10478748) is 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(C(F)(F)F)cc2)CCCC1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea?
The InChIKey is ASAHGMWBMFBXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O/c1-17(2)21-8-7-9-22(18(3)4)23(21)31-24(32)30-16-25(14-5-6-15-25)19-10-12-20(13-11-19)26(27,28)29/h7-13,17-18H,5-6,14-16H2,1-4H3,(H2,30,31,32).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea has a molecular weight of 446.56 g/mol, XLogP of 7.59, 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-(trifluoromethyl)phenyl]cyclopentyl]methyl]urea is sourced from PubChem (CID 10478748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).