(2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride

C15H18ClF5N2O2S — CID 120794177

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2SCC(F)F)O1
InChIInChI=1S/C15H17F5N2O2S.ClH/c16-13(17)7-25-12-4-1-8(15(18,19)20)5-10(12)22-14(23)11-3-2-9(6-21)24-11;/h1,4-5,9,11,13H,2-3,6-7,21H2,(H,22,23);1H/t9-,11+;/m1./s1
InChIKeyXMINDZBNGIIMKP-XQKZEKTMSA-N
MW420.83 g/mol
LogP3.93
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120794177) has the molecular formula C15H18ClF5N2O2S and a molecular weight of 420.83 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120794177
Molecular FormulaC15H18ClF5N2O2S
Molecular Weight420.83 g/mol
Exact Mass420.07
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2SCC(F)F)O1
InChIInChI=1S/C15H17F5N2O2S.ClH/c16-13(17)7-25-12-4-1-8(15(18,19)20)5-10(12)22-14(23)11-3-2-9(6-21)24-11;/h1,4-5,9,11,13H,2-3,6-7,21H2,(H,22,23);1H/t9-,11+;/m1./s1
InChIKeyXMINDZBNGIIMKP-XQKZEKTMSA-N
XLogP3.93
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.83
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120796839
(2S,5R)-5-(aminomethyl)-N-(2,4,5-trifluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120786075
(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
4-amino-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]pentanamide
CID 120563046
(2S,5R)-5-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 120783138
3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid
CID 107813397
(2S,5R)-5-(aminomethyl)-N-[2-[(4-tert-butylbenzoyl)amino]phenyl]oxolane-2-carboxamide;hydrochloride
CID 120786305
(2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]oxolane-2-carboxamide
CID 120785310
N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119795133
(2S,5R)-5-(aminomethyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]oxolane-2-carboxamide;hydrochloride
CID 120784571
(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide
CID 120791690
(2S,5R)-5-(aminomethyl)-N-(2-hydroxyphenyl)oxolane-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride (CID 120794177) is (2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2SCC(F)F)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is XMINDZBNGIIMKP-XQKZEKTMSA-N. The full InChI is InChI=1S/C15H17F5N2O2S.ClH/c16-13(17)7-25-12-4-1-8(15(18,19)20)5-10(12)22-14(23)11-3-2-9(6-21)24-11;/h1,4-5,9,11,13H,2-3,6-7,21H2,(H,22,23);1H/t9-,11+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 420.83 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120794177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).