1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea

C24H23Cl2F3N4O — CID 56959085

IUPAC1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1/C=N/NC(=O)NCC1CC1
InChIInChI=1S/C24H23Cl2F3N4O/c1-14-6-16(4-5-17(14)12-32-33-22(34)30-11-15-2-3-15)21-10-23(13-31-21,24(27,28)29)18-7-19(25)9-20(26)8-18/h4-9,12,15H,2-3,10-11,13H2,1H3,(H2,30,33,34)/b32-12+
InChIKeyJKSMGWWLKGIDBX-DPWJMMOYSA-N
MW511.38 g/mol
LogP6.04
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea

1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea (PubChem CID 56959085) has the molecular formula C24H23Cl2F3N4O and a molecular weight of 511.38 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea
PubChem CID56959085
Molecular FormulaC24H23Cl2F3N4O
Molecular Weight511.38 g/mol
Exact Mass510.12
IUPAC Name1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1/C=N/NC(=O)NCC1CC1
InChIInChI=1S/C24H23Cl2F3N4O/c1-14-6-16(4-5-17(14)12-32-33-22(34)30-11-15-2-3-15)21-10-23(13-31-21,24(27,28)29)18-7-19(25)9-20(26)8-18/h4-9,12,15H,2-3,10-11,13H2,1H3,(H2,30,33,34)/b32-12+
InChIKeyJKSMGWWLKGIDBX-DPWJMMOYSA-N
XLogP6.04
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.38
LogP ≤ 56.04
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-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea?
The IUPAC name of 1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea (CID 56959085) is 1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea is Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1/C=N/NC(=O)NCC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea?
The InChIKey is JKSMGWWLKGIDBX-DPWJMMOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N4O/c1-14-6-16(4-5-17(14)12-32-33-22(34)30-11-15-2-3-15)21-10-23(13-31-21,24(27,28)29)18-7-19(25)9-20(26)8-18/h4-9,12,15H,2-3,10-11,13H2,1H3,(H2,30,33,34)/b32-12+.
What are the key properties of 1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea?
1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea has a molecular weight of 511.38 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[(E)-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylphenyl]methylideneamino]urea is sourced from PubChem (CID 56959085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).