4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

C26H31ClF3N5O3 — CID 58577183

IUPAC4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C26H31ClF3N5O3/c27-19-4-7-22(8-5-19)33-13-2-12-32(15-16-33)11-1-3-25(36)34-14-10-21(18-34)31-20-6-9-24(35(37)38)23(17-20)26(28,29)30/h4-9,17,21,31H,1-3,10-16,18H2/t21-/m1/s1
InChIKeyWNHBJZGUSODPIW-OAQYLSRUSA-N
MW554.01 g/mol
LogP5.27
Rot. Bonds8

About 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (PubChem CID 58577183) has the molecular formula C26H31ClF3N5O3 and a molecular weight of 554.01 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
PubChem CID58577183
Molecular FormulaC26H31ClF3N5O3
Molecular Weight554.01 g/mol
Exact Mass553.21
IUPAC Name4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCCN(c2ccc(Cl)cc2)CC1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C26H31ClF3N5O3/c27-19-4-7-22(8-5-19)33-13-2-12-32(15-16-33)11-1-3-25(36)34-14-10-21(18-34)31-20-6-9-24(35(37)38)23(17-20)26(28,29)30/h4-9,17,21,31H,1-3,10-16,18H2/t21-/m1/s1
InChIKeyWNHBJZGUSODPIW-OAQYLSRUSA-N
XLogP5.27
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.01
LogP ≤ 55.27
H-Bond Donors ≤ 51
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-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (CID 58577183) is 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is O=C(CCCN1CCCN(c2ccc(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-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The InChIKey is WNHBJZGUSODPIW-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31ClF3N5O3/c27-19-4-7-22(8-5-19)33-13-2-12-32(15-16-33)11-1-3-25(36)34-14-10-21(18-34)31-20-6-9-24(35(37)38)23(17-20)26(28,29)30/h4-9,17,21,31H,1-3,10-16,18H2/t21-/m1/s1.
What are the key properties of 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one has a molecular weight of 554.01 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 58577183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).