[(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

C25H29BrF3N7O4 — CID 175680579

IUPAC[(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCN(CC(F)(F)F)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C25H29BrF3N7O4/c1-30-19-9-16(12-31-13-19)23(37)35-4-2-3-18(14-35)32-22-20(10-17(26)11-21(22)36(39)40)24(38)34-7-5-33(6-8-34)15-25(27,28)29/h9-13,18,30,32H,2-8,14-15H2,1H3/t18-/m1/s1
InChIKeyUFAZFLGASNZYIS-GOSISDBHSA-N
MW628.45 g/mol
LogP3.83
Rot. Bonds7

About [(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone

[(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (PubChem CID 175680579) has the molecular formula C25H29BrF3N7O4 and a molecular weight of 628.45 g/mol. Its IUPAC name is [(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
PubChem CID175680579
Molecular FormulaC25H29BrF3N7O4
Molecular Weight628.45 g/mol
Exact Mass627.14
IUPAC Name[(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
SMILESCNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCN(CC(F)(F)F)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C25H29BrF3N7O4/c1-30-19-9-16(12-31-13-19)23(37)35-4-2-3-18(14-35)32-22-20(10-17(26)11-21(22)36(39)40)24(38)34-7-5-33(6-8-34)15-25(27,28)29/h9-13,18,30,32H,2-8,14-15H2,1H3/t18-/m1/s1
InChIKeyUFAZFLGASNZYIS-GOSISDBHSA-N
XLogP3.83
TPSA123.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone with MolForge

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Related Compounds

WU-04
CID 156774920
2Xpz3T7aff
CID 164820586
US20250042889, Example 6
CID 167506011
US20250042889, Example 28
CID 167506018
US20250042889, Example 1
CID 167506020
US20250042889, Example 319
CID 169672489
US20250042889, Example 66
CID 169672504
US20250042889, Example 49
CID 169672505
US20250042889, Example 453-P1
CID 171773906
US20250042889, Example 23
CID 171773907
US20250042889, Example 427
CID 171773911
US20250042889, Example 32
CID 171773915

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The IUPAC name of [(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone (CID 175680579) is [(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone.
What is the SMILES notation for [(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The canonical SMILES for [(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is CNc1cncc(C(=O)N2CCC[C@@H](Nc3c(C(=O)N4CCN(CC(F)(F)F)CC4)cc(Br)cc3[N+](=O)[O-])C2)c1.
What is the InChIKey of [(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
The InChIKey is UFAZFLGASNZYIS-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29BrF3N7O4/c1-30-19-9-16(12-31-13-19)23(37)35-4-2-3-18(14-35)32-22-20(10-17(26)11-21(22)36(39)40)24(38)34-7-5-33(6-8-34)15-25(27,28)29/h9-13,18,30,32H,2-8,14-15H2,1H3/t18-/m1/s1.
What are the key properties of [(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone?
[(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone has a molecular weight of 628.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-bromo-2-nitro-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone is sourced from PubChem (CID 175680579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).