1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea

C21H17Cl3F6N4O — CID 56952790

IUPAC1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N/N=C/c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H17Cl3F6N4O/c22-14-5-13(6-15(23)7-14)19(21(28,29)30)3-4-34(11-19)16-2-1-12(17(24)8-16)9-32-33-18(35)31-10-20(25,26)27/h1-2,5-9H,3-4,10-11H2,(H2,31,33,35)/b32-9+
InChIKeyVCTTVEFTPUONOK-QILCKVHPSA-N
MW561.74 g/mol
LogP6.55
Rot. Bonds5

About 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea

1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 56952790) has the molecular formula C21H17Cl3F6N4O and a molecular weight of 561.74 g/mol. Its IUPAC name is 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea
PubChem CID56952790
Molecular FormulaC21H17Cl3F6N4O
Molecular Weight561.74 g/mol
Exact Mass560.04
IUPAC Name1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)N/N=C/c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C21H17Cl3F6N4O/c22-14-5-13(6-15(23)7-14)19(21(28,29)30)3-4-34(11-19)16-2-1-12(17(24)8-16)9-32-33-18(35)31-10-20(25,26)27/h1-2,5-9H,3-4,10-11H2,(H2,31,33,35)/b32-9+
InChIKeyVCTTVEFTPUONOK-QILCKVHPSA-N
XLogP6.55
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea (CID 56952790) is 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)N/N=C/c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VCTTVEFTPUONOK-QILCKVHPSA-N. The full InChI is InChI=1S/C21H17Cl3F6N4O/c22-14-5-13(6-15(23)7-14)19(21(28,29)30)3-4-34(11-19)16-2-1-12(17(24)8-16)9-32-33-18(35)31-10-20(25,26)27/h1-2,5-9H,3-4,10-11H2,(H2,31,33,35)/b32-9+.
What are the key properties of 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea?
1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 561.74 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methylideneamino]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 56952790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).