[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

C63H69ClF9N15O12S2 — CID 87835834

IUPAC[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)c1.CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccnc(C(F)(F)F)n3)CC2)c1.O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C21H21ClF3N5O4.2C21H24F3N5O4S/c22-19-16(21(23,24)25)2-4-18(26-19)28-5-7-29(8-6-28)20(31)15-13-14(30(32)33)1-3-17(15)27-9-11-34-12-10-27;1-34(31,32)15-2-3-17(27-8-10-33-11-9-27)16(12-15)20(30)29-6-4-28(5-7-29)19-13-18(21(22,23)24)25-14-26-19;1-34(31,32)15-2-3-17(27-10-12-33-13-11-27)16(14-15)19(30)29-8-6-28(7-9-29)18-4-5-25-20(26-18)21(22,23)24/h1-4,13H,5-12H2;2-3,12-14H,4-11H2,1H3;2-5,14H,6-13H2,1H3
InChIKeyHAZKPEKBLAXBFF-UHFFFAOYSA-N
MW1498.91 g/mol
LogP6.86
Rot. Bonds12

About [4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 87835834) has the molecular formula C63H69ClF9N15O12S2 and a molecular weight of 1498.91 g/mol. Its IUPAC name is [4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID87835834
Molecular FormulaC63H69ClF9N15O12S2
Molecular Weight1498.91 g/mol
Exact Mass1497.42
IUPAC Name[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)c1.CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccnc(C(F)(F)F)n3)CC2)c1.O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1
InChIInChI=1S/C21H21ClF3N5O4.2C21H24F3N5O4S/c22-19-16(21(23,24)25)2-4-18(26-19)28-5-7-29(8-6-28)20(31)15-13-14(30(32)33)1-3-17(15)27-9-11-34-12-10-27;1-34(31,32)15-2-3-17(27-8-10-33-11-9-27)16(12-15)20(30)29-6-4-28(5-7-29)19-13-18(21(22,23)24)25-14-26-19;1-34(31,32)15-2-3-17(27-10-12-33-13-11-27)16(14-15)19(30)29-8-6-28(7-9-29)18-4-5-25-20(26-18)21(22,23)24/h1-4,13H,5-12H2;2-3,12-14H,4-11H2,1H3;2-5,14H,6-13H2,1H3
InChIKeyHAZKPEKBLAXBFF-UHFFFAOYSA-N
XLogP6.86
TPSA283.93 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001498.91
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 87835834) is [4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)c1.CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ccnc(C(F)(F)F)n3)CC2)c1.O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)c(Cl)n2)CC1.
What is the InChIKey of [4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is HAZKPEKBLAXBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O4.2C21H24F3N5O4S/c22-19-16(21(23,24)25)2-4-18(26-19)28-5-7-29(8-6-28)20(31)15-13-14(30(32)33)1-3-17(15)27-9-11-34-12-10-27;1-34(31,32)15-2-3-17(27-8-10-33-11-9-27)16(12-15)20(30)29-6-4-28(5-7-29)19-13-18(21(22,23)24)25-14-26-19;1-34(31,32)15-2-3-17(27-10-12-33-13-11-27)16(14-15)19(30)29-8-6-28(7-9-29)18-4-5-25-20(26-18)21(22,23)24/h1-4,13H,5-12H2;2-3,12-14H,4-11H2,1H3;2-5,14H,6-13H2,1H3.
What are the key properties of [4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone?
[4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 1498.91 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone;(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 87835834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).