(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

C21H22F3N3O3 — CID 30893338

IUPAC(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H22F3N3O3/c1-15-4-2-5-18(19(15)27(29)30)20(28)26-11-3-10-25(12-13-26)14-16-6-8-17(9-7-16)21(22,23)24/h2,4-9H,3,10-14H2,1H3
InChIKeyKCHXDXPEGFYCBB-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.27
Rot. Bonds4

About (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 30893338) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID30893338
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H22F3N3O3/c1-15-4-2-5-18(19(15)27(29)30)20(28)26-11-3-10-25(12-13-26)14-16-6-8-17(9-7-16)21(22,23)24/h2,4-9H,3,10-14H2,1H3
InChIKeyKCHXDXPEGFYCBB-UHFFFAOYSA-N
XLogP4.27
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572582
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 42572797
[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78840337
(2-chloro-4-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24515367
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 31314923
quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78829355
[4-[(5-bromo-2-pyridinyl)methyl]piperazin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 86955093
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (CID 30893338) is (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KCHXDXPEGFYCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-15-4-2-5-18(19(15)27(29)30)20(28)26-11-3-10-25(12-13-26)14-16-6-8-17(9-7-16)21(22,23)24/h2,4-9H,3,10-14H2,1H3.
What are the key properties of (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 421.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 30893338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).