N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

C18H19ClF3N5O3 — CID 59421757

IUPACN-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CC2CC2)c(C(=O)NCCCl)n1
InChIInChI=1S/C18H19ClF3N5O3/c19-7-8-23-16(28)15-25-14(10-27(15)9-11-1-2-11)26-17(29)24-12-3-5-13(6-4-12)30-18(20,21)22/h3-6,10-11H,1-2,7-9H2,(H,23,28)(H2,24,26,29)
InChIKeyAKDSYTSFHMMCNQ-UHFFFAOYSA-N
MW445.83 g/mol
LogP3.80
Rot. Bonds8

About N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide

N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (PubChem CID 59421757) has the molecular formula C18H19ClF3N5O3 and a molecular weight of 445.83 g/mol. Its IUPAC name is N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
PubChem CID59421757
Molecular FormulaC18H19ClF3N5O3
Molecular Weight445.83 g/mol
Exact Mass445.11
IUPAC NameN-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CC2CC2)c(C(=O)NCCCl)n1
InChIInChI=1S/C18H19ClF3N5O3/c19-7-8-23-16(28)15-25-14(10-27(15)9-11-1-2-11)26-17(29)24-12-3-5-13(6-4-12)30-18(20,21)22/h3-6,10-11H,1-2,7-9H2,(H,23,28)(H2,24,26,29)
InChIKeyAKDSYTSFHMMCNQ-UHFFFAOYSA-N
XLogP3.80
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide (CID 59421757) is N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cn(CC2CC2)c(C(=O)NCCCl)n1.
What is the InChIKey of N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
The InChIKey is AKDSYTSFHMMCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5O3/c19-7-8-23-16(28)15-25-14(10-27(15)9-11-1-2-11)26-17(29)24-12-3-5-13(6-4-12)30-18(20,21)22/h3-6,10-11H,1-2,7-9H2,(H,23,28)(H2,24,26,29).
What are the key properties of N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide?
N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide has a molecular weight of 445.83 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-1-(cyclopropylmethyl)-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 59421757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).