ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate

C24H21ClF6N6O3 — CID 3444514

IUPACethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1cc(C(F)(F)F)ccc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C24H21ClF6N6O3/c1-2-40-22(39)35-21(38)14(11-32)12-33-18-10-15(23(26,27)28)3-4-19(18)36-5-7-37(8-6-36)20-17(25)9-16(13-34-20)24(29,30)31/h3-4,9-10,12-13,33H,2,5-8H2,1H3,(H,35,38,39)
InChIKeyHMALZPTWSXAQEG-UHFFFAOYSA-N
MW590.91 g/mol
LogP5.19
Rot. Bonds6

About ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate

ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate (PubChem CID 3444514) has the molecular formula C24H21ClF6N6O3 and a molecular weight of 590.91 g/mol. Its IUPAC name is ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate
PubChem CID3444514
Molecular FormulaC24H21ClF6N6O3
Molecular Weight590.91 g/mol
Exact Mass590.13
IUPAC Nameethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=CNc1cc(C(F)(F)F)ccc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C24H21ClF6N6O3/c1-2-40-22(39)35-21(38)14(11-32)12-33-18-10-15(23(26,27)28)3-4-19(18)36-5-7-37(8-6-36)20-17(25)9-16(13-34-20)24(29,30)31/h3-4,9-10,12-13,33H,2,5-8H2,1H3,(H,35,38,39)
InChIKeyHMALZPTWSXAQEG-UHFFFAOYSA-N
XLogP5.19
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.91
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate (CID 3444514) is ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate is CCOC(=O)NC(=O)C(C#N)=CNc1cc(C(F)(F)F)ccc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate?
The InChIKey is HMALZPTWSXAQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF6N6O3/c1-2-40-22(39)35-21(38)14(11-32)12-33-18-10-15(23(26,27)28)3-4-19(18)36-5-7-37(8-6-36)20-17(25)9-16(13-34-20)24(29,30)31/h3-4,9-10,12-13,33H,2,5-8H2,1H3,(H,35,38,39).
What are the key properties of ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate?
ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate has a molecular weight of 590.91 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-5-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]carbamate is sourced from PubChem (CID 3444514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).