N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide

C28H26Cl2F2N2O — CID 22506722

IUPACN-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide
SMILESO=C(NCC(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)C1CC1
InChIInChI=1S/C28H26Cl2F2N2O/c29-22-7-3-17(4-8-22)27(18-5-9-23(30)10-6-18)34-15-21(16-34)26(14-33-28(35)19-1-2-19)20-11-24(31)13-25(32)12-20/h3-13,19,21,26-27H,1-2,14-16H2,(H,33,35)
InChIKeyMKZXIOCPPDWBOT-UHFFFAOYSA-N
MW515.43 g/mol
LogP6.60
Rot. Bonds8

About N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide

N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide (PubChem CID 22506722) has the molecular formula C28H26Cl2F2N2O and a molecular weight of 515.43 g/mol. Its IUPAC name is N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide
PubChem CID22506722
Molecular FormulaC28H26Cl2F2N2O
Molecular Weight515.43 g/mol
Exact Mass514.14
IUPAC NameN-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide
SMILESO=C(NCC(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)C1CC1
InChIInChI=1S/C28H26Cl2F2N2O/c29-22-7-3-17(4-8-22)27(18-5-9-23(30)10-6-18)34-15-21(16-34)26(14-33-28(35)19-1-2-19)20-11-24(31)13-25(32)12-20/h3-13,19,21,26-27H,1-2,14-16H2,(H,33,35)
InChIKeyMKZXIOCPPDWBOT-UHFFFAOYSA-N
XLogP6.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.43
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide (CID 22506722) is N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide is O=C(NCC(c1cc(F)cc(F)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1)C1CC1.
What is the InChIKey of N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide?
The InChIKey is MKZXIOCPPDWBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F2N2O/c29-22-7-3-17(4-8-22)27(18-5-9-23(30)10-6-18)34-15-21(16-34)26(14-33-28(35)19-1-2-19)20-11-24(31)13-25(32)12-20/h3-13,19,21,26-27H,1-2,14-16H2,(H,33,35).
What are the key properties of N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide?
N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide has a molecular weight of 515.43 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 22506722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).