(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

C21H23ClF3N3O — CID 71620895

IUPAC(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)ccnc1[C@@H]1CC[C@@]2(CCN(C)C2=O)N1.Cl
InChIInChI=1S/C21H22F3N3O.ClH/c1-13-16(14-3-5-15(6-4-14)21(22,23)24)8-11-25-18(13)17-7-9-20(26-17)10-12-27(2)19(20)28;/h3-6,8,11,17,26H,7,9-10,12H2,1-2H3;1H/t17-,20-;/m0./s1
InChIKeyDJGVVOVUHHVMKP-ZHXLSBKVSA-N
MW425.88 g/mol
LogP4.52
Rot. Bonds2

About (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (PubChem CID 71620895) has the molecular formula C21H23ClF3N3O and a molecular weight of 425.88 g/mol. Its IUPAC name is (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.

Molecular Properties

Compound Name(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
PubChem CID71620895
Molecular FormulaC21H23ClF3N3O
Molecular Weight425.88 g/mol
Exact Mass425.15
IUPAC Name(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)ccnc1[C@@H]1CC[C@@]2(CCN(C)C2=O)N1.Cl
InChIInChI=1S/C21H22F3N3O.ClH/c1-13-16(14-3-5-15(6-4-14)21(22,23)24)8-11-25-18(13)17-7-9-20(26-17)10-12-27(2)19(20)28;/h3-6,8,11,17,26H,7,9-10,12H2,1-2H3;1H/t17-,20-;/m0./s1
InChIKeyDJGVVOVUHHVMKP-ZHXLSBKVSA-N
XLogP4.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The IUPAC name of (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (CID 71620895) is (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.
What is the SMILES notation for (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The canonical SMILES for (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is Cc1c(-c2ccc(C(F)(F)F)cc2)ccnc1[C@@H]1CC[C@@]2(CCN(C)C2=O)N1.Cl.
What is the InChIKey of (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
The InChIKey is DJGVVOVUHHVMKP-ZHXLSBKVSA-N. The full InChI is InChI=1S/C21H22F3N3O.ClH/c1-13-16(14-3-5-15(6-4-14)21(22,23)24)8-11-25-18(13)17-7-9-20(26-17)10-12-27(2)19(20)28;/h3-6,8,11,17,26H,7,9-10,12H2,1-2H3;1H/t17-,20-;/m0./s1.
What are the key properties of (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?
(2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride has a molecular weight of 425.88 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-7-methyl-2-[3-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is sourced from PubChem (CID 71620895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).