(Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one

C22H33F6N3O — CID 162397644

IUPAC(Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one
SMILESCCCCN/C(=C\C(=O)C(F)(F)F)CN(CCCC)c1cc(C(F)(F)F)n(CCCC)c1
InChIInChI=1S/C22H33F6N3O/c1-4-7-10-29-17(13-20(32)22(26,27)28)15-30(11-8-5-2)18-14-19(21(23,24)25)31(16-18)12-9-6-3/h13-14,16,29H,4-12,15H2,1-3H3/b17-13-
InChIKeySRMQJIHHFJAEFR-LGMDPLHJSA-N
MW469.51 g/mol
LogP6.32
Rot. Bonds14

About (Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one

(Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one (PubChem CID 162397644) has the molecular formula C22H33F6N3O and a molecular weight of 469.51 g/mol. Its IUPAC name is (Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one
PubChem CID162397644
Molecular FormulaC22H33F6N3O
Molecular Weight469.51 g/mol
Exact Mass469.25
IUPAC Name(Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one
SMILESCCCCN/C(=C\C(=O)C(F)(F)F)CN(CCCC)c1cc(C(F)(F)F)n(CCCC)c1
InChIInChI=1S/C22H33F6N3O/c1-4-7-10-29-17(13-20(32)22(26,27)28)15-30(11-8-5-2)18-14-19(21(23,24)25)31(16-18)12-9-6-3/h13-14,16,29H,4-12,15H2,1-3H3/b17-13-
InChIKeySRMQJIHHFJAEFR-LGMDPLHJSA-N
XLogP6.32
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one?
The IUPAC name of (Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one (CID 162397644) is (Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one.
What is the SMILES notation for (Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one?
The canonical SMILES for (Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one is CCCCN/C(=C\C(=O)C(F)(F)F)CN(CCCC)c1cc(C(F)(F)F)n(CCCC)c1.
What is the InChIKey of (Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one?
The InChIKey is SRMQJIHHFJAEFR-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H33F6N3O/c1-4-7-10-29-17(13-20(32)22(26,27)28)15-30(11-8-5-2)18-14-19(21(23,24)25)31(16-18)12-9-6-3/h13-14,16,29H,4-12,15H2,1-3H3/b17-13-.
What are the key properties of (Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one?
(Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one has a molecular weight of 469.51 g/mol, XLogP of 6.32, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(butylamino)-5-[butyl-[1-butyl-5-(trifluoromethyl)pyrrol-3-yl]amino]-1,1,1-trifluoropent-3-en-2-one is sourced from PubChem (CID 162397644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).