[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

C42H43ClF3N11O8 — CID 157142116

IUPAC[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
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)nc1.O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H21ClF3N5O4.C21H22N6O4/c22-17-11-14(21(23,24)25)13-26-19(17)28-3-5-29(6-4-28)20(31)16-12-15(30(32)33)1-2-18(16)27-7-9-34-10-8-27;22-14-16-1-4-20(23-15-16)25-5-7-26(8-6-25)21(28)18-13-17(27(29)30)2-3-19(18)24-9-11-31-12-10-24/h1-2,11-13H,3-10H2;1-4,13,15H,5-12H2
InChIKeyAKHNYQSJABYGRV-UHFFFAOYSA-N
MW922.32 g/mol
LogP5.12
Rot. Bonds8

About [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

[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 (PubChem CID 157142116) has the molecular formula C42H43ClF3N11O8 and a molecular weight of 922.32 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157142116
Molecular FormulaC42H43ClF3N11O8
Molecular Weight922.32 g/mol
Exact Mass921.29
IUPAC Name[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
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)nc1.O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C21H21ClF3N5O4.C21H22N6O4/c22-17-11-14(21(23,24)25)13-26-19(17)28-3-5-29(6-4-28)20(31)16-12-15(30(32)33)1-2-18(16)27-7-9-34-10-8-27;22-14-16-1-4-20(23-15-16)25-5-7-26(8-6-25)21(28)18-13-17(27(29)30)2-3-19(18)24-9-11-31-12-10-24/h1-2,11-13H,3-10H2;1-4,13,15H,5-12H2
InChIKeyAKHNYQSJABYGRV-UHFFFAOYSA-N
XLogP5.12
TPSA207.89 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.32
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 26448463
1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 160676351
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110645070
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946107
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30096157
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 55433262

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is N#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)nc1.O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [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?
The InChIKey is AKHNYQSJABYGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O4.C21H22N6O4/c22-17-11-14(21(23,24)25)13-26-19(17)28-3-5-29(6-4-28)20(31)16-12-15(30(32)33)1-2-18(16)27-7-9-34-10-8-27;22-14-16-1-4-20(23-15-16)25-5-7-26(8-6-25)21(28)18-13-17(27(29)30)2-3-19(18)24-9-11-31-12-10-24/h1-2,11-13H,3-10H2;1-4,13,15H,5-12H2.
What are the key properties of [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?
[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 has a molecular weight of 922.32 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157142116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).