1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C26H33F4N5O2 — CID 126548293

IUPAC1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESC/C(=C(\NC(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1)N(N)c1ccccc1)C(C)OCCF
InChIInChI=1S/C26H33F4N5O2/c1-18(19(2)37-14-13-27)24(35(31)21-11-7-4-8-12-21)33-25(36)32-23-16-34(17-26(28,29)30)15-22(23)20-9-5-3-6-10-20/h3-12,19,22-23H,13-17,31H2,1-2H3,(H2,32,33,36)/b24-18-/t19?,22-,23+/m1/s1
InChIKeyHGGMTWSQDJFZFW-WJZVNMCQSA-N
MW523.58 g/mol
LogP4.30
Rot. Bonds10

About 1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 126548293) has the molecular formula C26H33F4N5O2 and a molecular weight of 523.58 g/mol. Its IUPAC name is 1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID126548293
Molecular FormulaC26H33F4N5O2
Molecular Weight523.58 g/mol
Exact Mass523.26
IUPAC Name1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESC/C(=C(\NC(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1)N(N)c1ccccc1)C(C)OCCF
InChIInChI=1S/C26H33F4N5O2/c1-18(19(2)37-14-13-27)24(35(31)21-11-7-4-8-12-21)33-25(36)32-23-16-34(17-26(28,29)30)15-22(23)20-9-5-3-6-10-20/h3-12,19,22-23H,13-17,31H2,1-2H3,(H2,32,33,36)/b24-18-/t19?,22-,23+/m1/s1
InChIKeyHGGMTWSQDJFZFW-WJZVNMCQSA-N
XLogP4.30
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 126548293) is 1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is C/C(=C(\NC(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1)N(N)c1ccccc1)C(C)OCCF.
What is the InChIKey of 1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is HGGMTWSQDJFZFW-WJZVNMCQSA-N. The full InChI is InChI=1S/C26H33F4N5O2/c1-18(19(2)37-14-13-27)24(35(31)21-11-7-4-8-12-21)33-25(36)32-23-16-34(17-26(28,29)30)15-22(23)20-9-5-3-6-10-20/h3-12,19,22-23H,13-17,31H2,1-2H3,(H2,32,33,36)/b24-18-/t19?,22-,23+/m1/s1.
What are the key properties of 1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 523.58 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(N-aminoanilino)-3-(2-fluoroethoxy)-2-methylbut-1-enyl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 126548293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).