ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

C21H27F3N4O2 — CID 90733645

IUPACethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC.O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C19H21F3N4O2.C2H6/c20-19(21,22)28-17-3-1-15(2-4-17)24-18(27)25-16-7-11-26(12-8-16)13-14-5-9-23-10-6-14;1-2/h1-6,9-10,16H,7-8,11-13H2,(H2,24,25,27);1-2H3
InChIKeyZWTNYOMPGKXUFR-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.79
Rot. Bonds5

About ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea

ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90733645) has the molecular formula C21H27F3N4O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Nameethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90733645
Molecular FormulaC21H27F3N4O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Nameethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC.O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C19H21F3N4O2.C2H6/c20-19(21,22)28-17-3-1-15(2-4-17)24-18(27)25-16-7-11-26(12-8-16)13-14-5-9-23-10-6-14;1-2/h1-6,9-10,16H,7-8,11-13H2,(H2,24,25,27);1-2H3
InChIKeyZWTNYOMPGKXUFR-UHFFFAOYSA-N
XLogP4.79
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049667
1-(4-chlorophenyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049584
2,2-dimethyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]propanamide
CID 163352811
1-(1-tert-butylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea;ethane
CID 145475089
N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]prop-2-enamide
CID 155353721
1-[1-(2-iodoacetyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 68950094
1-[6-(2-methoxyethoxy)-3-pyridinyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47050040
1-[1-(2-methylbutanoyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71680197
1-(1-pyridin-3-ylsulfanylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 89143382
1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea
CID 47049556
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-[1-(3-hydroxypropylsulfanyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 145475075

Frequently Asked Questions

What is the IUPAC name of ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90733645) is ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is CC.O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(Cc2ccncc2)CC1.
What is the InChIKey of ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ZWTNYOMPGKXUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2.C2H6/c20-19(21,22)28-17-3-1-15(2-4-17)24-18(27)25-16-7-11-26(12-8-16)13-14-5-9-23-10-6-14;1-2/h1-6,9-10,16H,7-8,11-13H2,(H2,24,25,27);1-2H3.
What are the key properties of ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 424.47 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90733645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).