trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide

C17H21FN4O2 — CID 125153878

IUPACtrans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1nc([C@H](NC(=O)[C@H]2CCC[C@H](N)C2)c2ccccc2F)no1
InChIInChI=1S/C17H21FN4O2/c1-10-20-16(22-24-10)15(13-7-2-3-8-14(13)18)21-17(23)11-5-4-6-12(19)9-11/h2-3,7-8,11-12,15H,4-6,9,19H2,1H3,(H,21,23)/t11-,12-,15+/m0/s1
InChIKeyXDIHBVPZYIBBJN-SLEUVZQESA-N
MW332.38 g/mol
LogP2.24
Rot. Bonds4

About trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide

trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 125153878) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID125153878
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Nametrans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCc1nc([C@H](NC(=O)[C@H]2CCC[C@H](N)C2)c2ccccc2F)no1
InChIInChI=1S/C17H21FN4O2/c1-10-20-16(22-24-10)15(13-7-2-3-8-14(13)18)21-17(23)11-5-4-6-12(19)9-11/h2-3,7-8,11-12,15H,4-6,9,19H2,1H3,(H,21,23)/t11-,12-,15+/m0/s1
InChIKeyXDIHBVPZYIBBJN-SLEUVZQESA-N
XLogP2.24
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(2-methoxyphenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 119787151
(3S)-N-[(S)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxamide
CID 124595201
(2S)-N-[(S)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 124696131
3-amino-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 119813900
1-[(S)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylprop-2-enyl)urea
CID 99578684
2-(2-fluorophenyl)-N-[(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 102557272
3-amino-N-[1-(2-fluorophenyl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119722765
N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 96549223
3-amino-N-(3-methyl-1,2-oxazol-5-yl)cyclohexane-1-carboxamide
CID 63041784
3-amino-N-[(2-chlorophenyl)-(2,5-difluorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119806095
1-cyclopropyl-1-[1-(2-fluorophenyl)ethyl]-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea
CID 75378383
3-amino-N-[1-(2,4-difluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 63043413

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide (CID 125153878) is trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide is Cc1nc([C@H](NC(=O)[C@H]2CCC[C@H](N)C2)c2ccccc2F)no1.
What is the InChIKey of trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is XDIHBVPZYIBBJN-SLEUVZQESA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-10-20-16(22-24-10)15(13-7-2-3-8-14(13)18)21-17(23)11-5-4-6-12(19)9-11/h2-3,7-8,11-12,15H,4-6,9,19H2,1H3,(H,21,23)/t11-,12-,15+/m0/s1.
What are the key properties of trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide?
trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 332.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-amino-N-[(R)-(2-fluorophenyl)-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 125153878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).