(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

C27H34F3N5O4 — CID 130211428

IUPAC(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C[C@H](C)C(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34F3N5O4/c1-19(18-32-13-15-33(16-14-32)22-4-6-23(39-2)7-5-22)26(36)34-11-9-20(10-12-34)31-21-3-8-25(35(37)38)24(17-21)27(28,29)30/h3-8,17,19-20,31H,9-16,18H2,1-2H3/t19-/m0/s1
InChIKeyJPMAVEJABZOXMK-IBGZPJMESA-N
MW549.59 g/mol
LogP4.48
Rot. Bonds8

About (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one

(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (PubChem CID 130211428) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
PubChem CID130211428
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC Name(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C[C@H](C)C(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34F3N5O4/c1-19(18-32-13-15-33(16-14-32)22-4-6-23(39-2)7-5-22)26(36)34-11-9-20(10-12-34)31-21-3-8-25(35(37)38)24(17-21)27(28,29)30/h3-8,17,19-20,31H,9-16,18H2,1-2H3/t19-/m0/s1
InChIKeyJPMAVEJABZOXMK-IBGZPJMESA-N
XLogP4.48
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one (CID 130211428) is (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is COc1ccc(N2CCN(C[C@H](C)C(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
The InChIKey is JPMAVEJABZOXMK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-19(18-32-13-15-33(16-14-32)22-4-6-23(39-2)7-5-22)26(36)34-11-9-20(10-12-34)31-21-3-8-25(35(37)38)24(17-21)27(28,29)30/h3-8,17,19-20,31H,9-16,18H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one?
(2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one has a molecular weight of 549.59 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 130211428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).