ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

C27H32F3N5O3 — CID 118630215

IUPACethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)/C(=N/C#N)N(N)CC2CC2)c1
InChIInChI=1S/C27H32F3N5O3/c1-4-34(26(33-17-31)35(32)15-18-6-7-18)16-20-14-21(27(28,29)30)9-10-22(20)23-12-19(8-11-24(23)37-3)13-25(36)38-5-2/h8-12,14,18H,4-7,13,15-16,32H2,1-3H3/b33-26-
InChIKeyHKLYEXINRINEHG-MKFPQRGTSA-N
MW531.58 g/mol
LogP4.73
Rot. Bonds10

About ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate

ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (PubChem CID 118630215) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
PubChem CID118630215
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Nameethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)/C(=N/C#N)N(N)CC2CC2)c1
InChIInChI=1S/C27H32F3N5O3/c1-4-34(26(33-17-31)35(32)15-18-6-7-18)16-20-14-21(27(28,29)30)9-10-22(20)23-12-19(8-11-24(23)37-3)13-25(36)38-5-2/h8-12,14,18H,4-7,13,15-16,32H2,1-3H3/b33-26-
InChIKeyHKLYEXINRINEHG-MKFPQRGTSA-N
XLogP4.73
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate (CID 118630215) is ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(CC)/C(=N/C#N)N(N)CC2CC2)c1.
What is the InChIKey of ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
The InChIKey is HKLYEXINRINEHG-MKFPQRGTSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-4-34(26(33-17-31)35(32)15-18-6-7-18)16-20-14-21(27(28,29)30)9-10-22(20)23-12-19(8-11-24(23)37-3)13-25(36)38-5-2/h8-12,14,18H,4-7,13,15-16,32H2,1-3H3/b33-26-.
What are the key properties of ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate has a molecular weight of 531.58 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[[N-amino-N'-cyano-N-(cyclopropylmethyl)carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 118630215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).