1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea

C27H37FN4O3 — CID 71017729

IUPAC1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
SMILESCC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(OCF)cc3)CC2)CC1
InChIInChI=1S/C27H37FN4O3/c1-20(2)35-26-6-4-3-5-25(26)32-17-15-31(16-18-32)23-11-7-21(8-12-23)29-27(33)30-22-9-13-24(14-10-22)34-19-28/h3-6,9-10,13-14,20-21,23H,7-8,11-12,15-19H2,1-2H3,(H2,29,30,33)
InChIKeyPEGKVRFHOIWIIV-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.03
Rot. Bonds8

About 1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea

1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea (PubChem CID 71017729) has the molecular formula C27H37FN4O3 and a molecular weight of 484.62 g/mol. Its IUPAC name is 1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
PubChem CID71017729
Molecular FormulaC27H37FN4O3
Molecular Weight484.62 g/mol
Exact Mass484.28
IUPAC Name1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea
SMILESCC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(OCF)cc3)CC2)CC1
InChIInChI=1S/C27H37FN4O3/c1-20(2)35-26-6-4-3-5-25(26)32-17-15-31(16-18-32)23-11-7-21(8-12-23)29-27(33)30-22-9-13-24(14-10-22)34-19-28/h3-6,9-10,13-14,20-21,23H,7-8,11-12,15-19H2,1-2H3,(H2,29,30,33)
InChIKeyPEGKVRFHOIWIIV-UHFFFAOYSA-N
XLogP5.03
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The IUPAC name of 1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea (CID 71017729) is 1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea.
What is the SMILES notation for 1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The canonical SMILES for 1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea is CC(C)Oc1ccccc1N1CCN(C2CCC(NC(=O)Nc3ccc(OCF)cc3)CC2)CC1.
What is the InChIKey of 1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
The InChIKey is PEGKVRFHOIWIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O3/c1-20(2)35-26-6-4-3-5-25(26)32-17-15-31(16-18-32)23-11-7-21(8-12-23)29-27(33)30-22-9-13-24(14-10-22)34-19-28/h3-6,9-10,13-14,20-21,23H,7-8,11-12,15-19H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea?
1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea has a molecular weight of 484.62 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(fluoromethoxy)phenyl]-3-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]urea is sourced from PubChem (CID 71017729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).