methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate

C29H32F5N7O5 — CID 156839049

IUPACmethyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](C(=O)N2CC(F)(F)C2)[C@@H](c2ccc3[nH]c([C@@H](NC(=O)c4nonc4C)C4CCC(F)(F)CC4)nc3c2F)C1
InChIInChI=1S/C29H32F5N7O5/c1-14-21(39-46-38-14)25(42)37-22(15-5-8-28(31,32)9-6-15)24-35-19-4-3-16(20(30)23(19)36-24)18-11-40(27(44)45-2)10-7-17(18)26(43)41-12-29(33,34)13-41/h3-4,15,17-18,22H,5-13H2,1-2H3,(H,35,36)(H,37,42)/t17-,18+,22-/m0/s1
InChIKeyZGALWXIQSIGUED-SVMVAKDDSA-N
MW653.61 g/mol
LogP4.34
Rot. Bonds6

About methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate

methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate (PubChem CID 156839049) has the molecular formula C29H32F5N7O5 and a molecular weight of 653.61 g/mol. Its IUPAC name is methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate
PubChem CID156839049
Molecular FormulaC29H32F5N7O5
Molecular Weight653.61 g/mol
Exact Mass653.24
IUPAC Namemethyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](C(=O)N2CC(F)(F)C2)[C@@H](c2ccc3[nH]c([C@@H](NC(=O)c4nonc4C)C4CCC(F)(F)CC4)nc3c2F)C1
InChIInChI=1S/C29H32F5N7O5/c1-14-21(39-46-38-14)25(42)37-22(15-5-8-28(31,32)9-6-15)24-35-19-4-3-16(20(30)23(19)36-24)18-11-40(27(44)45-2)10-7-17(18)26(43)41-12-29(33,34)13-41/h3-4,15,17-18,22H,5-13H2,1-2H3,(H,35,36)(H,37,42)/t17-,18+,22-/m0/s1
InChIKeyZGALWXIQSIGUED-SVMVAKDDSA-N
XLogP4.34
TPSA146.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate (CID 156839049) is methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate is COC(=O)N1CC[C@H](C(=O)N2CC(F)(F)C2)[C@@H](c2ccc3[nH]c([C@@H](NC(=O)c4nonc4C)C4CCC(F)(F)CC4)nc3c2F)C1.
What is the InChIKey of methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is ZGALWXIQSIGUED-SVMVAKDDSA-N. The full InChI is InChI=1S/C29H32F5N7O5/c1-14-21(39-46-38-14)25(42)37-22(15-5-8-28(31,32)9-6-15)24-35-19-4-3-16(20(30)23(19)36-24)18-11-40(27(44)45-2)10-7-17(18)26(43)41-12-29(33,34)13-41/h3-4,15,17-18,22H,5-13H2,1-2H3,(H,35,36)(H,37,42)/t17-,18+,22-/m0/s1.
What are the key properties of methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate?
methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 653.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(3,3-difluoroazetidine-1-carbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156839049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).