N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide

C26H24F3N3O2S — CID 126538990

IUPACN-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2(C(=O)NC3CC3)CCC2)ccc1-c1ccsc1
InChIInChI=1S/C26H24F3N3O2S/c27-26(28,29)18-3-1-4-20(13-18)31-24(34)32-22-14-17(5-8-21(22)16-9-12-35-15-16)25(10-2-11-25)23(33)30-19-6-7-19/h1,3-5,8-9,12-15,19H,2,6-7,10-11H2,(H,30,33)(H2,31,32,34)
InChIKeyRXJKOIZPRKAOOU-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.78
Rot. Bonds6

About N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide

N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide (PubChem CID 126538990) has the molecular formula C26H24F3N3O2S and a molecular weight of 499.56 g/mol. Its IUPAC name is N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide
PubChem CID126538990
Molecular FormulaC26H24F3N3O2S
Molecular Weight499.56 g/mol
Exact Mass499.15
IUPAC NameN-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2(C(=O)NC3CC3)CCC2)ccc1-c1ccsc1
InChIInChI=1S/C26H24F3N3O2S/c27-26(28,29)18-3-1-4-20(13-18)31-24(34)32-22-14-17(5-8-21(22)16-9-12-35-15-16)25(10-2-11-25)23(33)30-19-6-7-19/h1,3-5,8-9,12-15,19H,2,6-7,10-11H2,(H,30,33)(H2,31,32,34)
InChIKeyRXJKOIZPRKAOOU-UHFFFAOYSA-N
XLogP6.78
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 134570362
1-[5-(2-hydroxyethylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90101439
1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157261681
1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19935172
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 99811328
N-piperidin-4-yl-1-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 119387498
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
N-(oxan-4-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 71886913
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide?
The IUPAC name of N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide (CID 126538990) is N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C2(C(=O)NC3CC3)CCC2)ccc1-c1ccsc1.
What is the InChIKey of N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide?
The InChIKey is RXJKOIZPRKAOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2S/c27-26(28,29)18-3-1-4-20(13-18)31-24(34)32-22-14-17(5-8-21(22)16-9-12-35-15-16)25(10-2-11-25)23(33)30-19-6-7-19/h1,3-5,8-9,12-15,19H,2,6-7,10-11H2,(H,30,33)(H2,31,32,34).
What are the key properties of N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide?
N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide has a molecular weight of 499.56 g/mol, XLogP of 6.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 126538990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).