1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

C24H28F3N3O — CID 126696272

IUPAC1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CC2)CC1
InChIInChI=1S/C24H28F3N3O/c25-24(26,27)20-7-4-8-21(15-20)28-23(31)30(17-18-5-2-1-3-6-18)22-11-13-29(14-12-22)16-19-9-10-19/h1-8,15,19,22H,9-14,16-17H2,(H,28,31)
InChIKeyDCLUCSBVATUJFW-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.61
Rot. Bonds6

About 1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696272) has the molecular formula C24H28F3N3O and a molecular weight of 431.50 g/mol. Its IUPAC name is 1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696272
Molecular FormulaC24H28F3N3O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CC2)CC1
InChIInChI=1S/C24H28F3N3O/c25-24(26,27)20-7-4-8-21(15-20)28-23(31)30(17-18-5-2-1-3-6-18)22-11-13-29(14-12-22)16-19-9-10-19/h1-8,15,19,22H,9-14,16-17H2,(H,28,31)
InChIKeyDCLUCSBVATUJFW-UHFFFAOYSA-N
XLogP5.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 126696272) is 1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CC2)CC1.
What is the InChIKey of 1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DCLUCSBVATUJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O/c25-24(26,27)20-7-4-8-21(15-20)28-23(31)30(17-18-5-2-1-3-6-18)22-11-13-29(14-12-22)16-19-9-10-19/h1-8,15,19,22H,9-14,16-17H2,(H,28,31).
What are the key properties of 1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 431.50 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).