(2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide

C21H23FN4O2 — CID 120798252

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NC(Cn2cnc3ccccc32)c2ccc(F)cc2)O1
InChIInChI=1S/C21H23FN4O2/c22-15-7-5-14(6-8-15)18(25-21(27)20-10-9-16(11-23)28-20)12-26-13-24-17-3-1-2-4-19(17)26/h1-8,13,16,18,20H,9-12,23H2,(H,25,27)/t16-,18?,20+/m1/s1
InChIKeyQTTYJTOPFKNMQS-OWLZILENSA-N
MW382.44 g/mol
LogP2.54
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide (PubChem CID 120798252) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide
PubChem CID120798252
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NC(Cn2cnc3ccccc32)c2ccc(F)cc2)O1
InChIInChI=1S/C21H23FN4O2/c22-15-7-5-14(6-8-15)18(25-21(27)20-10-9-16(11-23)28-20)12-26-13-24-17-3-1-2-4-19(17)26/h1-8,13,16,18,20H,9-12,23H2,(H,25,27)/t16-,18?,20+/m1/s1
InChIKeyQTTYJTOPFKNMQS-OWLZILENSA-N
XLogP2.54
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[(1S)-2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]acetamide
CID 124701161
N-[2-[[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]cyclopentanecarboxamide
CID 86933208
N-[(1S)-2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]azetidine-1-carboxamide
CID 94103478
(2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120799328
(2S,5R)-5-(aminomethyl)-N-[bis(4-fluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120789691
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-2-methoxyacetamide
CID 71941395
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119851641
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 55795679
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55737204
(2S,5R)-5-(aminomethyl)-N-(1,2-diphenylethyl)oxolane-2-carboxamide
CID 120784380
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 55795660
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55795787

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide (CID 120798252) is (2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NC(Cn2cnc3ccccc32)c2ccc(F)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide?
The InChIKey is QTTYJTOPFKNMQS-OWLZILENSA-N. The full InChI is InChI=1S/C21H23FN4O2/c22-15-7-5-14(6-8-15)18(25-21(27)20-10-9-16(11-23)28-20)12-26-13-24-17-3-1-2-4-19(17)26/h1-8,13,16,18,20H,9-12,23H2,(H,25,27)/t16-,18?,20+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120798252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).