N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide

C20H25F6N5O4S — CID 170222371

IUPACN-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide
SMILESC/C(=C(\C=N/NC=O)N[C@@H](C)COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)s2)C1)C(F)(F)F
InChIInChI=1S/C20H25F6N5O4S/c1-12(30-15(7-28-29-11-32)13(2)19(21,22)23)10-34-6-4-17(33)31-5-3-14(9-31)35-18-27-8-16(36-18)20(24,25)26/h7-8,11-12,14,30H,3-6,9-10H2,1-2H3,(H,29,32)/b15-13-,28-7-/t12-,14?/m0/s1
InChIKeyQDOHVPKXAFPLEJ-BKLDFAIRSA-N
MW545.51 g/mol
LogP3.09
Rot. Bonds12

About N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide

N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide (PubChem CID 170222371) has the molecular formula C20H25F6N5O4S and a molecular weight of 545.51 g/mol. Its IUPAC name is N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide.

Molecular Properties

Compound NameN-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide
PubChem CID170222371
Molecular FormulaC20H25F6N5O4S
Molecular Weight545.51 g/mol
Exact Mass545.15
IUPAC NameN-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide
SMILESC/C(=C(\C=N/NC=O)N[C@@H](C)COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)s2)C1)C(F)(F)F
InChIInChI=1S/C20H25F6N5O4S/c1-12(30-15(7-28-29-11-32)13(2)19(21,22)23)10-34-6-4-17(33)31-5-3-14(9-31)35-18-27-8-16(36-18)20(24,25)26/h7-8,11-12,14,30H,3-6,9-10H2,1-2H3,(H,29,32)/b15-13-,28-7-/t12-,14?/m0/s1
InChIKeyQDOHVPKXAFPLEJ-BKLDFAIRSA-N
XLogP3.09
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide?
The IUPAC name of N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide (CID 170222371) is N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide.
What is the SMILES notation for N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide?
The canonical SMILES for N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide is C/C(=C(\C=N/NC=O)N[C@@H](C)COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)s2)C1)C(F)(F)F.
What is the InChIKey of N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide?
The InChIKey is QDOHVPKXAFPLEJ-BKLDFAIRSA-N. The full InChI is InChI=1S/C20H25F6N5O4S/c1-12(30-15(7-28-29-11-32)13(2)19(21,22)23)10-34-6-4-17(33)31-5-3-14(9-31)35-18-27-8-16(36-18)20(24,25)26/h7-8,11-12,14,30H,3-6,9-10H2,1-2H3,(H,29,32)/b15-13-,28-7-/t12-,14?/m0/s1.
What are the key properties of N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide?
N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide has a molecular weight of 545.51 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(Z)-4,4,4-trifluoro-3-methyl-2-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]but-2-enylidene]amino]formamide is sourced from PubChem (CID 170222371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).