ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane

C23H33F3N4O2 — CID 91511600

IUPACethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane
SMILESCC.COC(F)(F)F.O=C(Nc1ccccc1)NC1CCN(CCc2cccnc2)CC1
InChIInChI=1S/C19H24N4O.C2H3F3O.C2H6/c24-19(21-17-6-2-1-3-7-17)22-18-9-13-23(14-10-18)12-8-16-5-4-11-20-15-16;1-6-2(3,4)5;1-2/h1-7,11,15,18H,8-10,12-14H2,(H2,21,22,24);1H3;1-2H3
InChIKeyOOUAOAFGNFMPHH-UHFFFAOYSA-N
MW454.54 g/mol
LogP5.09
Rot. Bonds5

About ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane

ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane (PubChem CID 91511600) has the molecular formula C23H33F3N4O2 and a molecular weight of 454.54 g/mol. Its IUPAC name is ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane.

Molecular Properties

Compound Nameethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane
PubChem CID91511600
Molecular FormulaC23H33F3N4O2
Molecular Weight454.54 g/mol
Exact Mass454.26
IUPAC Nameethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane
SMILESCC.COC(F)(F)F.O=C(Nc1ccccc1)NC1CCN(CCc2cccnc2)CC1
InChIInChI=1S/C19H24N4O.C2H3F3O.C2H6/c24-19(21-17-6-2-1-3-7-17)22-18-9-13-23(14-10-18)12-8-16-5-4-11-20-15-16;1-6-2(3,4)5;1-2/h1-7,11,15,18H,8-10,12-14H2,(H2,21,22,24);1H3;1-2H3
InChIKeyOOUAOAFGNFMPHH-UHFFFAOYSA-N
XLogP5.09
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethylpiperidin-4-yl)-3-pyridin-3-ylurea
CID 47014459
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-pyridin-3-ylpropanamide
CID 37294420
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-pyridin-3-ylurea
CID 55819274
ethane;2-[4-(phenylcarbamoylamino)piperidin-1-yl]-N-(2-phenyl-3-pyridin-3-ylpropyl)acetamide;prop-1-ene
CID 142042722
ethane;1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90733645
3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]propanoic acid
CID 63262981
1-[(3R)-1-methylpyrrolidin-3-yl]-3-pyridin-3-ylurea
CID 59781432
1-(4-fluorophenyl)-3-[(3R)-1-(2-pyridin-4-ylethyl)pyrrolidin-3-yl]urea
CID 95336201
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
(3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 95155477
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
1-(4-methoxyphenyl)-3-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 51039045

Frequently Asked Questions

What is the IUPAC name of ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane?
The IUPAC name of ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane (CID 91511600) is ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane.
What is the SMILES notation for ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane?
The canonical SMILES for ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane is CC.COC(F)(F)F.O=C(Nc1ccccc1)NC1CCN(CCc2cccnc2)CC1.
What is the InChIKey of ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane?
The InChIKey is OOUAOAFGNFMPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O.C2H3F3O.C2H6/c24-19(21-17-6-2-1-3-7-17)22-18-9-13-23(14-10-18)12-8-16-5-4-11-20-15-16;1-6-2(3,4)5;1-2/h1-7,11,15,18H,8-10,12-14H2,(H2,21,22,24);1H3;1-2H3.
What are the key properties of ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane?
ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane has a molecular weight of 454.54 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-phenyl-3-[1-(2-pyridin-3-ylethyl)piperidin-4-yl]urea;trifluoro(methoxy)methane is sourced from PubChem (CID 91511600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).