ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate

C32H30ClFN4O5 — CID 87850706

IUPACethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate
SMILESC#Cc1ccc(NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c2ccc(/N=C/N3CCC(C(=O)OCC)CC3)cc2F)cc1
InChIInChI=1S/C32H30ClFN4O5/c1-4-20-6-8-23(9-7-20)36-31(40)26-16-22(33)17-28(42-3)29(26)37-30(39)25-11-10-24(18-27(25)34)35-19-38-14-12-21(13-15-38)32(41)43-5-2/h1,6-11,16-19,21H,5,12-15H2,2-3H3,(H,36,40)(H,37,39)/b35-19+
InChIKeyWERILRZOHUCVIE-XZYGTATASA-N
MW605.07 g/mol
LogP5.91
Rot. Bonds9

About ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate

ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate (PubChem CID 87850706) has the molecular formula C32H30ClFN4O5 and a molecular weight of 605.07 g/mol. Its IUPAC name is ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate
PubChem CID87850706
Molecular FormulaC32H30ClFN4O5
Molecular Weight605.07 g/mol
Exact Mass604.19
IUPAC Nameethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate
SMILESC#Cc1ccc(NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c2ccc(/N=C/N3CCC(C(=O)OCC)CC3)cc2F)cc1
InChIInChI=1S/C32H30ClFN4O5/c1-4-20-6-8-23(9-7-20)36-31(40)26-16-22(33)17-28(42-3)29(26)37-30(39)25-11-10-24(18-27(25)34)35-19-38-14-12-21(13-15-38)32(41)43-5-2/h1,6-11,16-19,21H,5,12-15H2,2-3H3,(H,36,40)(H,37,39)/b35-19+
InChIKeyWERILRZOHUCVIE-XZYGTATASA-N
XLogP5.91
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.07
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidin-4-yl] hydrogen carbonate
CID 87851432
5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide
CID 59020977
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxylate
CID 59020919
1-[[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]phenyl]iminomethyl]piperidine-4-carboxamide
CID 87850436
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 59020758
5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020824
1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxamide
CID 59020883
5-chloro-N-(4-ethynylphenyl)-3-methoxy-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020874
5-chloro-N-(4-chlorophenyl)-2-formamido-3-methoxybenzamide
CID 142083337
ethyl 1-[3-(4-chloroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 740109
2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 87850505
ethyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 26629566

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate (CID 87850706) is ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate is C#Cc1ccc(NC(=O)c2cc(Cl)cc(OC)c2NC(=O)c2ccc(/N=C/N3CCC(C(=O)OCC)CC3)cc2F)cc1.
What is the InChIKey of ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate?
The InChIKey is WERILRZOHUCVIE-XZYGTATASA-N. The full InChI is InChI=1S/C32H30ClFN4O5/c1-4-20-6-8-23(9-7-20)36-31(40)26-16-22(33)17-28(42-3)29(26)37-30(39)25-11-10-24(18-27(25)34)35-19-38-14-12-21(13-15-38)32(41)43-5-2/h1,6-11,16-19,21H,5,12-15H2,2-3H3,(H,36,40)(H,37,39)/b35-19+.
What are the key properties of ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate?
ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate has a molecular weight of 605.07 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[[4-chloro-2-[(4-ethynylphenyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorophenyl]iminomethyl]piperidine-4-carboxylate is sourced from PubChem (CID 87850706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).