(2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride

C18H28Cl2FN3O2 — CID 120797815

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)O1
InChIInChI=1S/C18H26FN3O2.2ClH/c19-14-3-1-13(2-4-14)12-22-9-7-15(8-10-22)21-18(23)17-6-5-16(11-20)24-17;;/h1-4,15-17H,5-12,20H2,(H,21,23);2*1H/t16-,17+;;/m1../s1
InChIKeyXWEHEGYZUXADKZ-LWPKXAGOSA-N
MW408.35 g/mol
LogP2.26
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120797815) has the molecular formula C18H28Cl2FN3O2 and a molecular weight of 408.35 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120797815
Molecular FormulaC18H28Cl2FN3O2
Molecular Weight408.35 g/mol
Exact Mass407.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)O1
InChIInChI=1S/C18H26FN3O2.2ClH/c19-14-3-1-13(2-4-14)12-22-9-7-15(8-10-22)21-18(23)17-6-5-16(11-20)24-17;;/h1-4,15-17H,5-12,20H2,(H,21,23);2*1H/t16-,17+;;/m1../s1
InChIKeyXWEHEGYZUXADKZ-LWPKXAGOSA-N
XLogP2.26
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
CID 120800683
(2S,5R)-5-(aminomethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]oxolane-2-carboxamide
CID 120797812
(2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
CID 120799868
(2S,5R)-5-(aminomethyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxolane-2-carboxamide
CID 120800404
1-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 120788435
(2S,5R)-5-(aminomethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]oxolane-2-carboxamide;hydrochloride
CID 120791757
1-amino-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119844644
2,2,2-trifluoro-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 126711751
(2S,5R)-5-(aminomethyl)-N-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxolane-2-carboxamide
CID 120801392
(2S,5R)-5-(aminomethyl)-N-[bis(4-fluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120789691
(2S,5R)-5-(aminomethyl)-N-(2,4-difluorophenyl)oxolane-2-carboxamide;hydrochloride
CID 120782929
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(4-methylcyclohexyl)urea
CID 87034548

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride (CID 120797815) is (2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is XWEHEGYZUXADKZ-LWPKXAGOSA-N. The full InChI is InChI=1S/C18H26FN3O2.2ClH/c19-14-3-1-13(2-4-14)12-22-9-7-15(8-10-22)21-18(23)17-6-5-16(11-20)24-17;;/h1-4,15-17H,5-12,20H2,(H,21,23);2*1H/t16-,17+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 408.35 g/mol, XLogP of 2.26, 5 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-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120797815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).