N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide

C22H26F3N3O4 — CID 43061381

IUPACN-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(C(O)(CCNC(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)C(F)(F)F)o1
InChIInChI=1S/C22H26F3N3O4/c1-13-3-10-18(32-13)21(31,22(23,24)25)11-12-26-20(30)27-14(2)15-6-8-17(9-7-15)28-19(29)16-4-5-16/h3,6-10,14,16,31H,4-5,11-12H2,1-2H3,(H,28,29)(H2,26,27,30)
InChIKeyWKQNXIGJWMDOPL-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.14
Rot. Bonds8

About N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 43061381) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide
PubChem CID43061381
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC NameN-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(C(O)(CCNC(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)C(F)(F)F)o1
InChIInChI=1S/C22H26F3N3O4/c1-13-3-10-18(32-13)21(31,22(23,24)25)11-12-26-20(30)27-14(2)15-6-8-17(9-7-15)28-19(29)16-4-5-16/h3,6-10,14,16,31H,4-5,11-12H2,1-2H3,(H,28,29)(H2,26,27,30)
InChIKeyWKQNXIGJWMDOPL-UHFFFAOYSA-N
XLogP4.14
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide (CID 43061381) is N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide is Cc1ccc(C(O)(CCNC(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)C(F)(F)F)o1.
What is the InChIKey of N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is WKQNXIGJWMDOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-13-3-10-18(32-13)21(31,22(23,24)25)11-12-26-20(30)27-14(2)15-6-8-17(9-7-15)28-19(29)16-4-5-16/h3,6-10,14,16,31H,4-5,11-12H2,1-2H3,(H,28,29)(H2,26,27,30).
What are the key properties of N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 453.46 g/mol, XLogP of 4.14, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]carbamoylamino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 43061381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).