4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

C26H33ClF3N5O3 — CID 70845414

IUPAC4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
SMILESCCN(CCN(C)CCCC(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClF3N5O3/c1-3-33(22-9-6-19(27)7-10-22)16-15-32(2)13-4-5-25(36)34-14-12-21(18-34)31-20-8-11-24(35(37)38)23(17-20)26(28,29)30/h6-11,17,21,31H,3-5,12-16,18H2,1-2H3/t21-/m1/s1
InChIKeyIDRVQYSFIOZPNR-OAQYLSRUSA-N
MW556.03 g/mol
LogP5.52
Rot. Bonds12

About 4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (PubChem CID 70845414) has the molecular formula C26H33ClF3N5O3 and a molecular weight of 556.03 g/mol. Its IUPAC name is 4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
PubChem CID70845414
Molecular FormulaC26H33ClF3N5O3
Molecular Weight556.03 g/mol
Exact Mass555.22
IUPAC Name4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
SMILESCCN(CCN(C)CCCC(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClF3N5O3/c1-3-33(22-9-6-19(27)7-10-22)16-15-32(2)13-4-5-25(36)34-14-12-21(18-34)31-20-8-11-24(35(37)38)23(17-20)26(28,29)30/h6-11,17,21,31H,3-5,12-16,18H2,1-2H3/t21-/m1/s1
InChIKeyIDRVQYSFIOZPNR-OAQYLSRUSA-N
XLogP5.52
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.03
LogP ≤ 55.52
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-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (CID 70845414) is 4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is CCN(CCN(C)CCCC(=O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The InChIKey is IDRVQYSFIOZPNR-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H33ClF3N5O3/c1-3-33(22-9-6-19(27)7-10-22)16-15-32(2)13-4-5-25(36)34-14-12-21(18-34)31-20-8-11-24(35(37)38)23(17-20)26(28,29)30/h6-11,17,21,31H,3-5,12-16,18H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one has a molecular weight of 556.03 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-N-ethylanilino)ethyl-methylamino]-1-[(3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 70845414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).