4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

C26H31ClF3N5O3 — CID 70845441

IUPAC4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCC(Nc2ccc(Cl)cc2)CC1)N1CC[C@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C26H31ClF3N5O3/c27-18-3-5-19(6-4-18)31-20-9-13-33(14-10-20)12-1-2-25(36)34-15-11-22(17-34)32-21-7-8-24(35(37)38)23(16-21)26(28,29)30/h3-8,16,20,22,31-32H,1-2,9-15,17H2/t22-/m0/s1
InChIKeyGGKZRYBMDWYJJK-QFIPXVFZSA-N
MW554.01 g/mol
LogP5.64
Rot. Bonds9

About 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (PubChem CID 70845441) has the molecular formula C26H31ClF3N5O3 and a molecular weight of 554.01 g/mol. Its IUPAC name is 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
PubChem CID70845441
Molecular FormulaC26H31ClF3N5O3
Molecular Weight554.01 g/mol
Exact Mass553.21
IUPAC Name4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCC(Nc2ccc(Cl)cc2)CC1)N1CC[C@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C26H31ClF3N5O3/c27-18-3-5-19(6-4-18)31-20-9-13-33(14-10-20)12-1-2-25(36)34-15-11-22(17-34)32-21-7-8-24(35(37)38)23(16-21)26(28,29)30/h3-8,16,20,22,31-32H,1-2,9-15,17H2/t22-/m0/s1
InChIKeyGGKZRYBMDWYJJK-QFIPXVFZSA-N
XLogP5.64
TPSA90.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.01
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (CID 70845441) is 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is O=C(CCCN1CCC(Nc2ccc(Cl)cc2)CC1)N1CC[C@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The InChIKey is GGKZRYBMDWYJJK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31ClF3N5O3/c27-18-3-5-19(6-4-18)31-20-9-13-33(14-10-20)12-1-2-25(36)34-15-11-22(17-34)32-21-7-8-24(35(37)38)23(16-21)26(28,29)30/h3-8,16,20,22,31-32H,1-2,9-15,17H2/t22-/m0/s1.
What are the key properties of 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one has a molecular weight of 554.01 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloroanilino)piperidin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 70845441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).