N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid

C21H29F5N2O5S — CID 155865022

IUPACN-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC1CC2(CCN(Cc3ccc(OCC(F)F)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28F2N2O3S.C2HF3O2/c1-2-27(24,25)22-16-11-19(12-16)7-9-23(10-8-19)13-15-3-5-17(6-4-15)26-14-18(20)21;3-2(4,5)1(6)7/h3-6,16,18,22H,2,7-14H2,1H3;(H,6,7)
InChIKeyCDWJFANFXNZSLV-UHFFFAOYSA-N
MW516.53 g/mol
LogP3.65
Rot. Bonds8

About N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid

N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155865022) has the molecular formula C21H29F5N2O5S and a molecular weight of 516.53 g/mol. Its IUPAC name is N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155865022
Molecular FormulaC21H29F5N2O5S
Molecular Weight516.53 g/mol
Exact Mass516.17
IUPAC NameN-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)NC1CC2(CCN(Cc3ccc(OCC(F)F)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28F2N2O3S.C2HF3O2/c1-2-27(24,25)22-16-11-19(12-16)7-9-23(10-8-19)13-15-3-5-17(6-4-15)26-14-18(20)21;3-2(4,5)1(6)7/h3-6,16,18,22H,2,7-14H2,1H3;(H,6,7)
InChIKeyCDWJFANFXNZSLV-UHFFFAOYSA-N
XLogP3.65
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]-1-methylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155865063
2-(4-chlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]ethanol;2,2,2-trifluoroacetic acid
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N-(7-benzyl-7-azaspiro[3.5]nonan-2-yl)benzenesulfonamide
CID 155880238
propan-2-yl N-[7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 155864792
1-benzyl-4-[[4-(2-ethylbutoxy)phenyl]methylsulfonyl]-N-hydroxypiperidine-4-carboxamide
CID 10277997
1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine
CID 84805335
N-[7-[(2-methylpyrimidin-5-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]methanesulfonamide
CID 98895376
9-(cyclopropylmethyl)-3-[(4-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833804
propan-2-yl N-[7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]carbamate;2,2,2-trifluoroacetic acid
CID 171692609
(7S)-4-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-methyl-1,4-thiazepane 1,1-dioxide
CID 99835229
(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid
CID 99952667
5-(methoxymethyl)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155853740

Frequently Asked Questions

What is the IUPAC name of N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155865022) is N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=O)(=O)NC1CC2(CCN(Cc3ccc(OCC(F)F)cc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is CDWJFANFXNZSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N2O3S.C2HF3O2/c1-2-27(24,25)22-16-11-19(12-16)7-9-23(10-8-19)13-15-3-5-17(6-4-15)26-14-18(20)21;3-2(4,5)1(6)7/h3-6,16,18,22H,2,7-14H2,1H3;(H,6,7).
What are the key properties of N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid?
N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.53 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[4-(2,2-difluoroethoxy)phenyl]methyl]-7-azaspiro[3.5]nonan-2-yl]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).