(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide

C27H30FN5O4 — CID 136951718

IUPAC(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide
SMILESNCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)c(F)c2)CC1
InChIInChI=1S/C27H30FN5O4/c28-22-14-19(10-11-21(22)24-31-27(36)37-32-24)30-25(34)23-20(17-4-2-1-3-5-17)12-13-33(23)26(35)18-8-6-16(15-29)7-9-18/h1-5,10-11,14,16,18,20,23H,6-9,12-13,15,29H2,(H,30,34)(H,31,32,36)/t16?,18?,20-,23-/m0/s1
InChIKeyOEGXOTITFFWLTJ-IVXNODILSA-N
MW507.57 g/mol
LogP3.26
Rot. Bonds6

About (2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide

(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide (PubChem CID 136951718) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is (2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide
PubChem CID136951718
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC Name(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide
SMILESNCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)c(F)c2)CC1
InChIInChI=1S/C27H30FN5O4/c28-22-14-19(10-11-21(22)24-31-27(36)37-32-24)30-25(34)23-20(17-4-2-1-3-5-17)12-13-33(23)26(35)18-8-6-16(15-29)7-9-18/h1-5,10-11,14,16,18,20,23H,6-9,12-13,15,29H2,(H,30,34)(H,31,32,36)/t16?,18?,20-,23-/m0/s1
InChIKeyOEGXOTITFFWLTJ-IVXNODILSA-N
XLogP3.26
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide (CID 136951718) is (2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide is NCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Nc2ccc(-c3noc(=O)[nH]3)c(F)c2)CC1.
What is the InChIKey of (2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide?
The InChIKey is OEGXOTITFFWLTJ-IVXNODILSA-N. The full InChI is InChI=1S/C27H30FN5O4/c28-22-14-19(10-11-21(22)24-31-27(36)37-32-24)30-25(34)23-20(17-4-2-1-3-5-17)12-13-33(23)26(35)18-8-6-16(15-29)7-9-18/h1-5,10-11,14,16,18,20,23H,6-9,12-13,15,29H2,(H,30,34)(H,31,32,36)/t16?,18?,20-,23-/m0/s1.
What are the key properties of (2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide?
(2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[4-(aminomethyl)cyclohexanecarbonyl]-N-[3-fluoro-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 136951718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).