N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide

C20H18ClF6N3O4 — CID 3739263

IUPACN-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF6N3O4/c21-12-1-3-13(4-2-12)30-18(32)29-8-7-28-17(31)15-9-14(33-10-19(22,23)24)5-6-16(15)34-11-20(25,26)27/h1-6,9H,7-8,10-11H2,(H,28,31)(H2,29,30,32)
InChIKeyVLGCXDPQEQYXJP-UHFFFAOYSA-N
MW513.82 g/mol
LogP4.77
Rot. Bonds9

About N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide

N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide (PubChem CID 3739263) has the molecular formula C20H18ClF6N3O4 and a molecular weight of 513.82 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
PubChem CID3739263
Molecular FormulaC20H18ClF6N3O4
Molecular Weight513.82 g/mol
Exact Mass513.09
IUPAC NameN-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF6N3O4/c21-12-1-3-13(4-2-12)30-18(32)29-8-7-28-17(31)15-9-14(33-10-19(22,23)24)5-6-16(15)34-11-20(25,26)27/h1-6,9H,7-8,10-11H2,(H,28,31)(H2,29,30,32)
InChIKeyVLGCXDPQEQYXJP-UHFFFAOYSA-N
XLogP4.77
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.82
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide (CID 3739263) is N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide is O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is VLGCXDPQEQYXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF6N3O4/c21-12-1-3-13(4-2-12)30-18(32)29-8-7-28-17(31)15-9-14(33-10-19(22,23)24)5-6-16(15)34-11-20(25,26)27/h1-6,9H,7-8,10-11H2,(H,28,31)(H2,29,30,32).
What are the key properties of N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 513.82 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 3739263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).