2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

C23H22F3N5O4 — CID 11156047

IUPAC2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)17-1-3-20(16(13-17)15-27)28-5-7-30(8-6-28)22(32)19-14-18(31(33)34)2-4-21(19)29-9-11-35-12-10-29/h1-4,13-14H,5-12H2
InChIKeyUTBGLPKQRFEQNO-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.28
Rot. Bonds4

About 2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 11156047) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID11156047
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)17-1-3-20(16(13-17)15-27)28-5-7-30(8-6-28)22(32)19-14-18(31(33)34)2-4-21(19)29-9-11-35-12-10-29/h1-4,13-14H,5-12H2
InChIKeyUTBGLPKQRFEQNO-UHFFFAOYSA-N
XLogP3.28
TPSA102.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 11156047) is 2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1.
What is the InChIKey of 2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is UTBGLPKQRFEQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c24-23(25,26)17-1-3-20(16(13-17)15-27)28-5-7-30(8-6-28)22(32)19-14-18(31(33)34)2-4-21(19)29-9-11-35-12-10-29/h1-4,13-14H,5-12H2.
What are the key properties of 2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 489.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11156047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).