(3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one

C14H14BrClF3N3O — CID 129037606

IUPAC(3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N[C@H](C(F)(F)F)CC12CCN(c1c(Cl)cncc1Br)CC2
InChIInChI=1S/C14H14BrClF3N3O/c15-8-6-20-7-9(16)11(8)22-3-1-13(2-4-22)5-10(14(17,18)19)21-12(13)23/h6-7,10H,1-5H2,(H,21,23)/t10-/m0/s1
InChIKeyOXEYFRMMKMVOLC-JTQLQIEISA-N
MW412.64 g/mol
LogP3.53
Rot. Bonds1

About (3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one

(3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 129037606) has the molecular formula C14H14BrClF3N3O and a molecular weight of 412.64 g/mol. Its IUPAC name is (3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID129037606
Molecular FormulaC14H14BrClF3N3O
Molecular Weight412.64 g/mol
Exact Mass411.00
IUPAC Name(3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1N[C@H](C(F)(F)F)CC12CCN(c1c(Cl)cncc1Br)CC2
InChIInChI=1S/C14H14BrClF3N3O/c15-8-6-20-7-9(16)11(8)22-3-1-13(2-4-22)5-10(14(17,18)19)21-12(13)23/h6-7,10H,1-5H2,(H,21,23)/t10-/m0/s1
InChIKeyOXEYFRMMKMVOLC-JTQLQIEISA-N
XLogP3.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(3-Bromo-5-chloropyridin-4-yl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118395032
8-(3-Bromo-5-fluoro-4-pyridinyl)-2,8-diazaspiro[4.5]decan-1-one
CID 118408019
1-(3-Bromo-5-chloro-4-pyridinyl)-4-fluoropiperidine-4-carboxamide
CID 118408029
8-(3-Bromo-5-chloropyridin-4-yl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 118408094
(3R)-8-(3-bromo-5-chloropyridin-4-yl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 118408101
1-(3-Bromo-5-chloro-4-pyridinyl)-4-[3,3-difluoro-2-(methylamino)propyl]piperidine-4-carbaldehyde
CID 137411410
1-(3-bromo-5-chloro-4-pyridinyl)-4-fluoro-N-methylpiperidine-4-carboxamide
CID 137411448
7-(3-Bromo-5-chloropyridin-4-yl)-2,7-diazaspiro[4.5]decan-1-one
CID 91928413
N-(5-bromo-2-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 108196996
1-(3-Bromo-5-chloropyridin-4-yl)piperidine-4-carboxamide
CID 45274281
8-(3,5-Dichloropyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 45275674
8-(2-Amino-5-bromo-3-chloropyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 90111976

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one (CID 129037606) is (3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one is O=C1N[C@H](C(F)(F)F)CC12CCN(c1c(Cl)cncc1Br)CC2.
What is the InChIKey of (3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is OXEYFRMMKMVOLC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14BrClF3N3O/c15-8-6-20-7-9(16)11(8)22-3-1-13(2-4-22)5-10(14(17,18)19)21-12(13)23/h6-7,10H,1-5H2,(H,21,23)/t10-/m0/s1.
What are the key properties of (3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one?
(3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 412.64 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(3-bromo-5-chloro-4-pyridinyl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 129037606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).