N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide

C22H29F2N3O — CID 129250924

IUPACN-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide
SMILESC[C@@H]1CNC[C@](NC(=O)CC(C)(C)C)(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/C22H29F2N3O/c1-14-10-22(13-25-12-14,27-18(28)11-21(2,3)4)17-8-7-16(20(23)24)19-15(17)6-5-9-26-19/h5-9,14,20,25H,10-13H2,1-4H3,(H,27,28)/t14-,22-/m0/s1
InChIKeyRNBWHZDVARHJSY-FPTDNZKUSA-N
MW389.49 g/mol
LogP4.55
Rot. Bonds4

About N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide

N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide (PubChem CID 129250924) has the molecular formula C22H29F2N3O and a molecular weight of 389.49 g/mol. Its IUPAC name is N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide
PubChem CID129250924
Molecular FormulaC22H29F2N3O
Molecular Weight389.49 g/mol
Exact Mass389.23
IUPAC NameN-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide
SMILESC[C@@H]1CNC[C@](NC(=O)CC(C)(C)C)(c2ccc(C(F)F)c3ncccc23)C1
InChIInChI=1S/C22H29F2N3O/c1-14-10-22(13-25-12-14,27-18(28)11-21(2,3)4)17-8-7-16(20(23)24)19-15(17)6-5-9-26-19/h5-9,14,20,25H,10-13H2,1-4H3,(H,27,28)/t14-,22-/m0/s1
InChIKeyRNBWHZDVARHJSY-FPTDNZKUSA-N
XLogP4.55
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 129250943
N-[(3R,5S)-3-(8-chloroquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxyacetamide
CID 129251061
2-(dimethylamino)-N-[(3R,5S)-3-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]acetamide
CID 129251147
3,3-dimethyl-N-[(3R,5S)-5-methyl-3-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]butanamide
CID 129250826
2-(1-methylpiperidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129251185
tert-butyl N-[1-[2-[[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]-2-oxoethyl]azetidin-3-yl]carbamate
CID 129251082
2-(1-methylpyrrolidin-3-yl)-N-[(3R,5S)-5-methyl-3-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]acetamide
CID 129251043
N-[(3R,5S)-3-(8-cyanoquinazolin-5-yl)-5-methylpiperidin-3-yl]-2-(dimethylamino)acetamide
CID 129251076
(2S)-2-amino-N-[(3R,5S)-5-methyl-3-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-3-pyridin-3-ylpropanamide
CID 129251078
(2S)-N-[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-methoxypropanamide
CID 129251128
(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-N-(3,3-dimethylbutyl)-5-methylpiperidin-3-amine
CID 152656400
N-[(3R,5S)-3-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1-methylpiperidin-3-yl)acetamide
CID 129251140

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide (CID 129250924) is N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide is C[C@@H]1CNC[C@](NC(=O)CC(C)(C)C)(c2ccc(C(F)F)c3ncccc23)C1.
What is the InChIKey of N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide?
The InChIKey is RNBWHZDVARHJSY-FPTDNZKUSA-N. The full InChI is InChI=1S/C22H29F2N3O/c1-14-10-22(13-25-12-14,27-18(28)11-21(2,3)4)17-8-7-16(20(23)24)19-15(17)6-5-9-26-19/h5-9,14,20,25H,10-13H2,1-4H3,(H,27,28)/t14-,22-/m0/s1.
What are the key properties of N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide?
N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide has a molecular weight of 389.49 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-3-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 129250924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).