1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one

C23H20F9NO — CID 147191505

IUPAC1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one
SMILESNC1(C(=O)CCc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C23H20F9NO/c24-21(25,26)16-8-13(3-4-19(34)20(33)5-1-2-6-20)7-14(9-16)15-10-17(22(27,28)29)12-18(11-15)23(30,31)32/h7-12H,1-6,33H2
InChIKeyCBNKGCQFWJSKOR-UHFFFAOYSA-N
MW497.40 g/mol
LogP7.18
Rot. Bonds5

About 1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one

1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 147191505) has the molecular formula C23H20F9NO and a molecular weight of 497.40 g/mol. Its IUPAC name is 1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one
PubChem CID147191505
Molecular FormulaC23H20F9NO
Molecular Weight497.40 g/mol
Exact Mass497.14
IUPAC Name1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one
SMILESNC1(C(=O)CCc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C(F)(F)F)c2)CCCC1
InChIInChI=1S/C23H20F9NO/c24-21(25,26)16-8-13(3-4-19(34)20(33)5-1-2-6-20)7-14(9-16)15-10-17(22(27,28)29)12-18(11-15)23(30,31)32/h7-12H,1-6,33H2
InChIKeyCBNKGCQFWJSKOR-UHFFFAOYSA-N
XLogP7.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one (CID 147191505) is 1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one is NC1(C(=O)CCc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C(F)(F)F)c2)CCCC1.
What is the InChIKey of 1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is CBNKGCQFWJSKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F9NO/c24-21(25,26)16-8-13(3-4-19(34)20(33)5-1-2-6-20)7-14(9-16)15-10-17(22(27,28)29)12-18(11-15)23(30,31)32/h7-12H,1-6,33H2.
What are the key properties of 1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one?
1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 497.40 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminocyclopentyl)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 147191505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).