[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone

C25H26ClF3N4O3 — CID 91148735

IUPAC[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)N2CCN(CC3OCCO3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H26ClF3N4O3/c26-19-3-1-2-4-20(19)31-21(15-22(30)25(27,28)29)17-5-7-18(8-6-17)24(34)33-11-9-32(10-12-33)16-23-35-13-14-36-23/h1-8,23,30H,9-16H2/b30-22-,31-21+
InChIKeyVFSAOXYDQYZJFT-UCTBHUGASA-N
MW522.96 g/mol
LogP4.56
Rot. Bonds7

About [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone

[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 91148735) has the molecular formula C25H26ClF3N4O3 and a molecular weight of 522.96 g/mol. Its IUPAC name is [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID91148735
Molecular FormulaC25H26ClF3N4O3
Molecular Weight522.96 g/mol
Exact Mass522.16
IUPAC Name[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)N2CCN(CC3OCCO3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H26ClF3N4O3/c26-19-3-1-2-4-20(19)31-21(15-22(30)25(27,28)29)17-5-7-18(8-6-17)24(34)33-11-9-32(10-12-33)16-23-35-13-14-36-23/h1-8,23,30H,9-16H2/b30-22-,31-21+
InChIKeyVFSAOXYDQYZJFT-UCTBHUGASA-N
XLogP4.56
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 91155529
methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate
CID 91287966
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone
CID 59632010
N-[4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 55337800
[4-(methylamino)phenyl]-[4-(oxan-2-ylmethyl)piperazin-1-yl]methanone
CID 139375674
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566
(3,5-dimethoxyphenyl)-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 122135627
(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991
(3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 121333742
[4-[[(2S)-4-(furan-2-carbonyl)morpholin-2-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 92988082
N-[4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]thiophene-2-sulfonamide
CID 55349251
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-[2-chloro-6-(trifluoromethyl)phenyl]acetamide
CID 55552778

Frequently Asked Questions

What is the IUPAC name of [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone (CID 91148735) is [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)N2CCN(CC3OCCO3)CC2)cc1)C(F)(F)F.
What is the InChIKey of [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is VFSAOXYDQYZJFT-UCTBHUGASA-N. The full InChI is InChI=1S/C25H26ClF3N4O3/c26-19-3-1-2-4-20(19)31-21(15-22(30)25(27,28)29)17-5-7-18(8-6-17)24(34)33-11-9-32(10-12-33)16-23-35-13-14-36-23/h1-8,23,30H,9-16H2/b30-22-,31-21+.
What are the key properties of [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone?
[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 522.96 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91148735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).