cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone

C28H31F2N3O2 — CID 66716227

IUPACcyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone
SMILESCN(C)CC1CCN(c2c(C(=O)C3CC3)cnc3ccc(-c4ccc(OC(F)F)cc4)cc23)CC1
InChIInChI=1S/C28H31F2N3O2/c1-32(2)17-18-11-13-33(14-12-18)26-23-15-21(19-5-8-22(9-6-19)35-28(29)30)7-10-25(23)31-16-24(26)27(34)20-3-4-20/h5-10,15-16,18,20,28H,3-4,11-14,17H2,1-2H3
InChIKeyBPULTYBRXZNYHE-UHFFFAOYSA-N
MW479.57 g/mol
LogP5.87
Rot. Bonds8

About cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone

cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone (PubChem CID 66716227) has the molecular formula C28H31F2N3O2 and a molecular weight of 479.57 g/mol. Its IUPAC name is cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone
PubChem CID66716227
Molecular FormulaC28H31F2N3O2
Molecular Weight479.57 g/mol
Exact Mass479.24
IUPAC Namecyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone
SMILESCN(C)CC1CCN(c2c(C(=O)C3CC3)cnc3ccc(-c4ccc(OC(F)F)cc4)cc23)CC1
InChIInChI=1S/C28H31F2N3O2/c1-32(2)17-18-11-13-33(14-12-18)26-23-15-21(19-5-8-22(9-6-19)35-28(29)30)7-10-25(23)31-16-24(26)27(34)20-3-4-20/h5-10,15-16,18,20,28H,3-4,11-14,17H2,1-2H3
InChIKeyBPULTYBRXZNYHE-UHFFFAOYSA-N
XLogP5.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone?
The IUPAC name of cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone (CID 66716227) is cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone?
The canonical SMILES for cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone is CN(C)CC1CCN(c2c(C(=O)C3CC3)cnc3ccc(-c4ccc(OC(F)F)cc4)cc23)CC1.
What is the InChIKey of cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone?
The InChIKey is BPULTYBRXZNYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O2/c1-32(2)17-18-11-13-33(14-12-18)26-23-15-21(19-5-8-22(9-6-19)35-28(29)30)7-10-25(23)31-16-24(26)27(34)20-3-4-20/h5-10,15-16,18,20,28H,3-4,11-14,17H2,1-2H3.
What are the key properties of cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone?
cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone has a molecular weight of 479.57 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[6-[4-(difluoromethoxy)phenyl]-4-[4-[(dimethylamino)methyl]piperidin-1-yl]quinolin-3-yl]methanone is sourced from PubChem (CID 66716227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).