N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide

C21H18F5N3O3 — CID 139517594

IUPACN-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(COCC1CC1(F)F)NC12CC1(NC(=O)c1ccc3cc(C(F)(F)F)ccc3n1)C2
InChIInChI=1S/C21H18F5N3O3/c22-20(23)6-13(20)7-32-8-16(30)28-18-9-19(18,10-18)29-17(31)15-3-1-11-5-12(21(24,25)26)2-4-14(11)27-15/h1-5,13H,6-10H2,(H,28,30)(H,29,31)
InChIKeyYETQNMIBHJJYSK-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.06
Rot. Bonds7

About N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide

N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide (PubChem CID 139517594) has the molecular formula C21H18F5N3O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
PubChem CID139517594
Molecular FormulaC21H18F5N3O3
Molecular Weight455.38 g/mol
Exact Mass455.13
IUPAC NameN-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide
SMILESO=C(COCC1CC1(F)F)NC12CC1(NC(=O)c1ccc3cc(C(F)(F)F)ccc3n1)C2
InChIInChI=1S/C21H18F5N3O3/c22-20(23)6-13(20)7-32-8-16(30)28-18-9-19(18,10-18)29-17(31)15-3-1-11-5-12(21(24,25)26)2-4-14(11)27-15/h1-5,13H,6-10H2,(H,28,30)(H,29,31)
InChIKeyYETQNMIBHJJYSK-UHFFFAOYSA-N
XLogP3.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The IUPAC name of N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide (CID 139517594) is N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide.
What is the SMILES notation for N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The canonical SMILES for N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide is O=C(COCC1CC1(F)F)NC12CC1(NC(=O)c1ccc3cc(C(F)(F)F)ccc3n1)C2.
What is the InChIKey of N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
The InChIKey is YETQNMIBHJJYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O3/c22-20(23)6-13(20)7-32-8-16(30)28-18-9-19(18,10-18)29-17(31)15-3-1-11-5-12(21(24,25)26)2-4-14(11)27-15/h1-5,13H,6-10H2,(H,28,30)(H,29,31).
What are the key properties of N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide?
N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide has a molecular weight of 455.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2,2-difluorocyclopropyl)methoxy]acetyl]amino]-1-bicyclo[1.1.0]butanyl]-6-(trifluoromethyl)quinoline-2-carboxamide is sourced from PubChem (CID 139517594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).