methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate

C30H34F5N7O5 — CID 156838997

IUPACmethyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate
SMILESCCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@@H]3CN(C(=O)OC)CCN3C(=O)C3CC(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C30H34F5N7O5/c1-3-18-24(40-47-39-18)26(43)38-22(15-6-8-29(32,33)9-7-15)25-36-19-5-4-17(21(31)23(19)37-25)20-14-41(28(45)46-2)10-11-42(20)27(44)16-12-30(34,35)13-16/h4-5,15-16,20,22H,3,6-14H2,1-2H3,(H,36,37)(H,38,43)/t20-,22-/m0/s1
InChIKeySWOBHTYCQIZDRZ-UNMCSNQZSA-N
MW667.64 g/mol
LogP4.94
Rot. Bonds7

About methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate

methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate (PubChem CID 156838997) has the molecular formula C30H34F5N7O5 and a molecular weight of 667.64 g/mol. Its IUPAC name is methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate
PubChem CID156838997
Molecular FormulaC30H34F5N7O5
Molecular Weight667.64 g/mol
Exact Mass667.25
IUPAC Namemethyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate
SMILESCCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@@H]3CN(C(=O)OC)CCN3C(=O)C3CC(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C30H34F5N7O5/c1-3-18-24(40-47-39-18)26(43)38-22(15-6-8-29(32,33)9-7-15)25-36-19-5-4-17(21(31)23(19)37-25)20-14-41(28(45)46-2)10-11-42(20)27(44)16-12-30(34,35)13-16/h4-5,15-16,20,22H,3,6-14H2,1-2H3,(H,36,37)(H,38,43)/t20-,22-/m0/s1
InChIKeySWOBHTYCQIZDRZ-UNMCSNQZSA-N
XLogP4.94
TPSA146.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.64
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate (CID 156838997) is methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate is CCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@@H]3CN(C(=O)OC)CCN3C(=O)C3CC(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The InChIKey is SWOBHTYCQIZDRZ-UNMCSNQZSA-N. The full InChI is InChI=1S/C30H34F5N7O5/c1-3-18-24(40-47-39-18)26(43)38-22(15-6-8-29(32,33)9-7-15)25-36-19-5-4-17(21(31)23(19)37-25)20-14-41(28(45)46-2)10-11-42(20)27(44)16-12-30(34,35)13-16/h4-5,15-16,20,22H,3,6-14H2,1-2H3,(H,36,37)(H,38,43)/t20-,22-/m0/s1.
What are the key properties of methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate has a molecular weight of 667.64 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-(3,3-difluorocyclobutanecarbonyl)-3-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-ethyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156838997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).