[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C20H21N5O2 — CID 72932794

IUPAC[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@@H]2N)cc1
InChIInChI=1S/C20H21N5O2/c1-27-16-8-6-13(7-9-16)17-10-25(11-18(17)21)20(26)15-4-2-14(3-5-15)19-22-12-23-24-19/h2-9,12,17-18H,10-11,21H2,1H3,(H,22,23,24)/t17-,18+/m1/s1
InChIKeyHWBNWCKANCVMMD-MSOLQXFVSA-N
MW363.42 g/mol
LogP2.05
Rot. Bonds4

About [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone

[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 72932794) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID72932794
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@@H]2N)cc1
InChIInChI=1S/C20H21N5O2/c1-27-16-8-6-13(7-9-16)17-10-25(11-18(17)21)20(26)15-4-2-14(3-5-15)19-22-12-23-24-19/h2-9,12,17-18H,10-11,21H2,1H3,(H,22,23,24)/t17-,18+/m1/s1
InChIKeyHWBNWCKANCVMMD-MSOLQXFVSA-N
XLogP2.05
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 72902697
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 133111430
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 155492989
[3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 156607219
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 42862684
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 120746295
[(3S)-3-(dimethylamino)azepan-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70752814
(4-methoxy-4-phenylpiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 162636120
4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 72881044
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride
CID 120750309

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 72932794) is [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is COc1ccc([C@H]2CN(C(=O)c3ccc(-c4ncn[nH]4)cc3)C[C@@H]2N)cc1.
What is the InChIKey of [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is HWBNWCKANCVMMD-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-27-16-8-6-13(7-9-16)17-10-25(11-18(17)21)20(26)15-4-2-14(3-5-15)19-22-12-23-24-19/h2-9,12,17-18H,10-11,21H2,1H3,(H,22,23,24)/t17-,18+/m1/s1.
What are the key properties of [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 363.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 72932794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).