N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol

C23H32F2N4O2 — CID 145336503

IUPACN-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol
SMILESCC(C)N1CC(O)C1.CC1CC(NC=O)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/C17H19F2N3O.C6H13NO/c1-11-7-12(21-10-23)9-22(8-11)15-5-4-14(17(18)19)16-13(15)3-2-6-20-16;1-5(2)7-3-6(8)4-7/h2-6,10-12,17H,7-9H2,1H3,(H,21,23);5-6,8H,3-4H2,1-2H3
InChIKeyOFADAPNMFBFNNB-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.20
Rot. Bonds5

About N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol

N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol (PubChem CID 145336503) has the molecular formula C23H32F2N4O2 and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol.

Molecular Properties

Compound NameN-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol
PubChem CID145336503
Molecular FormulaC23H32F2N4O2
Molecular Weight434.53 g/mol
Exact Mass434.25
IUPAC NameN-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol
SMILESCC(C)N1CC(O)C1.CC1CC(NC=O)CN(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/C17H19F2N3O.C6H13NO/c1-11-7-12(21-10-23)9-22(8-11)15-5-4-14(17(18)19)16-13(15)3-2-6-20-16;1-5(2)7-3-6(8)4-7/h2-6,10-12,17H,7-9H2,1H3,(H,21,23);5-6,8H,3-4H2,1-2H3
InChIKeyOFADAPNMFBFNNB-UHFFFAOYSA-N
XLogP3.20
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen
CID 145336526
(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine
CID 152656400
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide
CID 129240938
2-amino-N-[(3R,5S)-1-[8-[amino(hydroxy)methyl]quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 166776913
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 129241455
N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide
CID 162572461
2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241327
2-hydroxy-N-[(3R,5S)-1-(8-methoxyquinolin-5-yl)-5-methylpiperidin-3-yl]-3-methylbutanamide
CID 166770237
5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
CID 129241108
5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 146329389
2-(1-methylazetidin-3-yl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776978
(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
CID 121411608

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol?
The IUPAC name of N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol (CID 145336503) is N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol.
What is the SMILES notation for N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol?
The canonical SMILES for N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol is CC(C)N1CC(O)C1.CC1CC(NC=O)CN(c2ccc(C(F)F)c3ncccc23)C1.
What is the InChIKey of N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol?
The InChIKey is OFADAPNMFBFNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O.C6H13NO/c1-11-7-12(21-10-23)9-22(8-11)15-5-4-14(17(18)19)16-13(15)3-2-6-20-16;1-5(2)7-3-6(8)4-7/h2-6,10-12,17H,7-9H2,1H3,(H,21,23);5-6,8H,3-4H2,1-2H3.
What are the key properties of N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol?
N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol has a molecular weight of 434.53 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]formamide;1-propan-2-ylazetidin-3-ol is sourced from PubChem (CID 145336503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).