N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide

C20H18FN3O3 — CID 3415517

IUPACN-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(C=Cc1ccc(F)cc1)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H18FN3O3/c21-16-8-1-13(2-9-16)3-12-18(25)23-24-20(27)15-6-10-17(11-7-15)22-19(26)14-4-5-14/h1-3,6-12,14H,4-5H2,(H,22,26)(H,23,25)(H,24,27)
InChIKeyVNSZJDJOBXCXFW-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.65
Rot. Bonds5

About N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide

N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide (PubChem CID 3415517) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide
PubChem CID3415517
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC NameN-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESO=C(C=Cc1ccc(F)cc1)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C20H18FN3O3/c21-16-8-1-13(2-9-16)3-12-18(25)23-24-20(27)15-6-10-17(11-7-15)22-19(26)14-4-5-14/h1-3,6-12,14H,4-5H2,(H,22,26)(H,23,25)(H,24,27)
InChIKeyVNSZJDJOBXCXFW-UHFFFAOYSA-N
XLogP2.65
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17195599
N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide
CID 3299354
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
N-[4-[[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17176112
N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 1416489
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-4-fluorobenzohydrazide
CID 7946032
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
N-[4-[[(4-phenylbenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4507519
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide
CID 17195562
N-[4-[[(3,5-dichlorobenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17133633
1-(4-chlorophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]thiourea
CID 9469163
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide (CID 3415517) is N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide is O=C(C=Cc1ccc(F)cc1)NNC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is VNSZJDJOBXCXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c21-16-8-1-13(2-9-16)3-12-18(25)23-24-20(27)15-6-10-17(11-7-15)22-19(26)14-4-5-14/h1-3,6-12,14H,4-5H2,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 367.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 3415517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).