9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C41H34F6N4O2 — CID 162547831

IUPAC9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(CC1NC1c1ncc(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cn1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H34F6N4O2/c42-40(43,44)24-50-38(53)39(32-14-5-3-11-29(32)30-12-4-6-15-33(30)39)20-8-7-9-25-22-48-37(49-23-25)36-34(51-36)21-35(52)31-13-2-1-10-28(31)26-16-18-27(19-17-26)41(45,46)47/h1-6,10-19,22-23,34,36,51H,7-9,20-21,24H2,(H,50,53)
InChIKeyGTSYYDRDEZDDIM-UHFFFAOYSA-N
MW728.74 g/mol
LogP8.81
Rot. Bonds12

About 9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 162547831) has the molecular formula C41H34F6N4O2 and a molecular weight of 728.74 g/mol. Its IUPAC name is 9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID162547831
Molecular FormulaC41H34F6N4O2
Molecular Weight728.74 g/mol
Exact Mass728.26
IUPAC Name9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(CC1NC1c1ncc(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cn1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C41H34F6N4O2/c42-40(43,44)24-50-38(53)39(32-14-5-3-11-29(32)30-12-4-6-15-33(30)39)20-8-7-9-25-22-48-37(49-23-25)36-34(51-36)21-35(52)31-13-2-1-10-28(31)26-16-18-27(19-17-26)41(45,46)47/h1-6,10-19,22-23,34,36,51H,7-9,20-21,24H2,(H,50,53)
InChIKeyGTSYYDRDEZDDIM-UHFFFAOYSA-N
XLogP8.81
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.74
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 162547831) is 9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(CC1NC1c1ncc(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cn1)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is GTSYYDRDEZDDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F6N4O2/c42-40(43,44)24-50-38(53)39(32-14-5-3-11-29(32)30-12-4-6-15-33(30)39)20-8-7-9-25-22-48-37(49-23-25)36-34(51-36)21-35(52)31-13-2-1-10-28(31)26-16-18-27(19-17-26)41(45,46)47/h1-6,10-19,22-23,34,36,51H,7-9,20-21,24H2,(H,50,53).
What are the key properties of 9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 728.74 g/mol, XLogP of 8.81, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-[3-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]phenyl]ethyl]aziridin-2-yl]pyrimidin-5-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 162547831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).