(3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine

C22H42F2N4 — CID 167292234

IUPAC(3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine
SMILESCN(CCC(C)(C)N1CC(N2CCC(F)(F)CC2)C1)[C@H]1CCN(C(C)(C)C)C1
InChIInChI=1S/C22H42F2N4/c1-20(2,3)27-11-7-18(15-27)25(6)12-8-21(4,5)28-16-19(17-28)26-13-9-22(23,24)10-14-26/h18-19H,7-17H2,1-6H3/t18-/m0/s1
InChIKeyFNGJZWHZKYGGKR-SFHVURJKSA-N
MW400.60 g/mol
LogP3.38
Rot. Bonds6

About (3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine

(3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine (PubChem CID 167292234) has the molecular formula C22H42F2N4 and a molecular weight of 400.60 g/mol. Its IUPAC name is (3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine
PubChem CID167292234
Molecular FormulaC22H42F2N4
Molecular Weight400.60 g/mol
Exact Mass400.34
IUPAC Name(3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine
SMILESCN(CCC(C)(C)N1CC(N2CCC(F)(F)CC2)C1)[C@H]1CCN(C(C)(C)C)C1
InChIInChI=1S/C22H42F2N4/c1-20(2,3)27-11-7-18(15-27)25(6)12-8-21(4,5)28-16-19(17-28)26-13-9-22(23,24)10-14-26/h18-19H,7-17H2,1-6H3/t18-/m0/s1
InChIKeyFNGJZWHZKYGGKR-SFHVURJKSA-N
XLogP3.38
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-1-tert-butylpyrrolidin-3-yl]-3,3-difluoropyrrolidine
CID 167291973
(3S)-1-tert-butyl-N-(2-methoxyethyl)-N-methylpyrrolidin-3-amine
CID 166567303
3,3-difluoro-1-[1-(2-methylbutan-2-yl)azetidin-3-yl]pyrrolidine
CID 167292307
1-(1-tert-butylazetidin-3-yl)-4,4-dimethylpiperidine
CID 166567337
1-N-[(3R)-1-tert-butylpyrrolidin-3-yl]-3-N-(2-methoxyethyl)-1-N,3-N,3-trimethylpentane-1,3-diamine
CID 170265972
N,1-dimethyl-N-(3-methyl-3-piperazin-1-ylbutyl)pyrrolidin-3-amine
CID 115255572
1-[(3R)-1-tert-butylpyrrolidin-3-yl]-4-fluoropiperidine
CID 167291830
1-tert-butyl-4,4-difluoropiperidine;1-tert-butyl-4-fluoropiperidine;methane
CID 157282567
(3S)-1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine
CID 166567497
3-[(1-tert-butylpiperidin-3-yl)-methylamino]propanoic acid
CID 117005069
(3S)-1-tert-butyl-N,N-diethylpyrrolidin-3-amine
CID 129088258
1-tert-butyl-N-(2,2-difluoropropyl)-N-methylpiperidin-4-amine
CID 118531508

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine (CID 167292234) is (3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine is CN(CCC(C)(C)N1CC(N2CCC(F)(F)CC2)C1)[C@H]1CCN(C(C)(C)C)C1.
What is the InChIKey of (3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine?
The InChIKey is FNGJZWHZKYGGKR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H42F2N4/c1-20(2,3)27-11-7-18(15-27)25(6)12-8-21(4,5)28-16-19(17-28)26-13-9-22(23,24)10-14-26/h18-19H,7-17H2,1-6H3/t18-/m0/s1.
What are the key properties of (3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine?
(3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine has a molecular weight of 400.60 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-N-[3-[3-(4,4-difluoropiperidin-1-yl)azetidin-1-yl]-3-methylbutyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 167292234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).