N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide

C22H20Cl3F3N2O — CID 45377782

IUPACN-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl)C1CC1
InChIInChI=1S/C22H20Cl3F3N2O/c23-16-7-15(8-17(24)9-16)21(22(26,27)28)5-6-30(12-21)18-4-3-14(19(25)10-18)11-29-20(31)13-1-2-13/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,29,31)
InChIKeyDXOKQUBCJPSPOJ-UHFFFAOYSA-N
MW491.77 g/mol
LogP6.38
Rot. Bonds5

About N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide

N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 45377782) has the molecular formula C22H20Cl3F3N2O and a molecular weight of 491.77 g/mol. Its IUPAC name is N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID45377782
Molecular FormulaC22H20Cl3F3N2O
Molecular Weight491.77 g/mol
Exact Mass490.06
IUPAC NameN-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl)C1CC1
InChIInChI=1S/C22H20Cl3F3N2O/c23-16-7-15(8-17(24)9-16)21(22(26,27)28)5-6-30(12-21)18-4-3-14(19(25)10-18)11-29-20(31)13-1-2-13/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,29,31)
InChIKeyDXOKQUBCJPSPOJ-UHFFFAOYSA-N
XLogP6.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.77
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide (CID 45377782) is N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl)C1CC1.
What is the InChIKey of N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is DXOKQUBCJPSPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3F3N2O/c23-16-7-15(8-17(24)9-16)21(22(26,27)28)5-6-30(12-21)18-4-3-14(19(25)10-18)11-29-20(31)13-1-2-13/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,29,31).
What are the key properties of N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 491.77 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 45377782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).