acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone

C21H27ClF2N4O — CID 169204878

IUPACacetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone
SMILESC#C.C/C=C\N=C(\CNc1ccc(C(C)(F)F)cc1)N1CCN(C(=O)CCl)CC1
InChIInChI=1S/C19H25ClF2N4O.C2H2/c1-3-8-23-17(25-9-11-26(12-10-25)18(27)13-20)14-24-16-6-4-15(5-7-16)19(2,21)22;1-2/h3-8,24H,9-14H2,1-2H3;1-2H/b8-3-,23-17-;
InChIKeyLADKLQFMMGFOOP-UPBXXHCASA-N
MW424.92 g/mol
LogP3.77
Rot. Bonds6

About acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone

acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone (PubChem CID 169204878) has the molecular formula C21H27ClF2N4O and a molecular weight of 424.92 g/mol. Its IUPAC name is acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Nameacetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone
PubChem CID169204878
Molecular FormulaC21H27ClF2N4O
Molecular Weight424.92 g/mol
Exact Mass424.18
IUPAC Nameacetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone
SMILESC#C.C/C=C\N=C(\CNc1ccc(C(C)(F)F)cc1)N1CCN(C(=O)CCl)CC1
InChIInChI=1S/C19H25ClF2N4O.C2H2/c1-3-8-23-17(25-9-11-26(12-10-25)18(27)13-20)14-24-16-6-4-15(5-7-16)19(2,21)22;1-2/h3-8,24H,9-14H2,1-2H3;1-2H/b8-3-,23-17-;
InChIKeyLADKLQFMMGFOOP-UPBXXHCASA-N
XLogP3.77
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-chloro-1-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-2-fluoroethanone
CID 169205204
1-(4-acetylpiperazin-1-yl)-2-[4-(trifluoromethyl)anilino]ethanone
CID 108996185
(E)-4-[4-[C-[1-[4-(1,1-difluoroethyl)anilino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]-4-oxobut-2-enenitrile;ethane
CID 169205017
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
CID 108995977
4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944764
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
3-(4-tert-butylanilino)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109028387
2-[4-methyl-3-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylethanone
CID 60703975
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline
CID 79168001

Frequently Asked Questions

What is the IUPAC name of acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone?
The IUPAC name of acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone (CID 169204878) is acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone?
The canonical SMILES for acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone is C#C.C/C=C\N=C(\CNc1ccc(C(C)(F)F)cc1)N1CCN(C(=O)CCl)CC1.
What is the InChIKey of acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone?
The InChIKey is LADKLQFMMGFOOP-UPBXXHCASA-N. The full InChI is InChI=1S/C19H25ClF2N4O.C2H2/c1-3-8-23-17(25-9-11-26(12-10-25)18(27)13-20)14-24-16-6-4-15(5-7-16)19(2,21)22;1-2/h3-8,24H,9-14H2,1-2H3;1-2H/b8-3-,23-17-;.
What are the key properties of acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone?
acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone has a molecular weight of 424.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-chloro-1-[4-[C-[[4-(1,1-difluoroethyl)anilino]methyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 169204878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).