2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide

C24H21F4N3O2 — CID 146318419

IUPAC2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCC(C(=O)Nc1ccc(C(F)(F)F)cn1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C24H21F4N3O2/c1-12(23(32)31-21-5-2-13(11-30-21)24(26,27)28)22-16-9-15(10-17(16)22)33-20-6-7-29-19-4-3-14(25)8-18(19)20/h2-8,11-12,15-17,22H,9-10H2,1H3,(H,30,31,32)/t12?,15?,16-,17+,22?
InChIKeyRQYDEWVFFGVXFX-MXBGJWCJSA-N
MW459.44 g/mol
LogP5.47
Rot. Bonds5

About 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide

2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 146318419) has the molecular formula C24H21F4N3O2 and a molecular weight of 459.44 g/mol. Its IUPAC name is 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID146318419
Molecular FormulaC24H21F4N3O2
Molecular Weight459.44 g/mol
Exact Mass459.16
IUPAC Name2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCC(C(=O)Nc1ccc(C(F)(F)F)cn1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12
InChIInChI=1S/C24H21F4N3O2/c1-12(23(32)31-21-5-2-13(11-30-21)24(26,27)28)22-16-9-15(10-17(16)22)33-20-6-7-29-19-4-3-14(25)8-18(19)20/h2-8,11-12,15-17,22H,9-10H2,1H3,(H,30,31,32)/t12?,15?,16-,17+,22?
InChIKeyRQYDEWVFFGVXFX-MXBGJWCJSA-N
XLogP5.47
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.44
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide (CID 146318419) is 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide is CC(C(=O)Nc1ccc(C(F)(F)F)cn1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12.
What is the InChIKey of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is RQYDEWVFFGVXFX-MXBGJWCJSA-N. The full InChI is InChI=1S/C24H21F4N3O2/c1-12(23(32)31-21-5-2-13(11-30-21)24(26,27)28)22-16-9-15(10-17(16)22)33-20-6-7-29-19-4-3-14(25)8-18(19)20/h2-8,11-12,15-17,22H,9-10H2,1H3,(H,30,31,32)/t12?,15?,16-,17+,22?.
What are the key properties of 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 459.44 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 146318419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).