1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane

C16H15ClF3N5O2 — CID 26448463

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane
SMILESO=[N+]([O-])c1ccc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc1
InChIInChI=1S/C16H15ClF3N5O2/c17-13-8-11(16(18,19)20)9-22-15(13)24-5-1-4-23(6-7-24)14-3-2-12(10-21-14)25(26)27/h2-3,8-10H,1,4-7H2
InChIKeyQGFCZZUMUBYQQG-UHFFFAOYSA-N
MW401.78 g/mol
LogP3.77
Rot. Bonds3

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane (PubChem CID 26448463) has the molecular formula C16H15ClF3N5O2 and a molecular weight of 401.78 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane
PubChem CID26448463
Molecular FormulaC16H15ClF3N5O2
Molecular Weight401.78 g/mol
Exact Mass401.09
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane
SMILESO=[N+]([O-])c1ccc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc1
InChIInChI=1S/C16H15ClF3N5O2/c17-13-8-11(16(18,19)20)9-22-15(13)24-5-1-4-23(6-7-24)14-3-2-12(10-21-14)25(26)27/h2-3,8-10H,1,4-7H2
InChIKeyQGFCZZUMUBYQQG-UHFFFAOYSA-N
XLogP3.77
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-nitrophenyl)methyl]-1,4-diazepane
CID 30382632
3-chloro-6-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
CID 2766875
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;6-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 157142116
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
CID 27207822
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27826439
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 26452877
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46560132
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
5-chloro-4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 26448464
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane (CID 26448463) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane is O=[N+]([O-])c1ccc(N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane?
The InChIKey is QGFCZZUMUBYQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O2/c17-13-8-11(16(18,19)20)9-22-15(13)24-5-1-4-23(6-7-24)14-3-2-12(10-21-14)25(26)27/h2-3,8-10H,1,4-7H2.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane has a molecular weight of 401.78 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(5-nitro-2-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 26448463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).