N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C29H30F9N7O3 — CID 156839051

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H]3CN(CC(F)F)C[C@H]3C(=O)N3CC(F)(F)C(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H30F9N7O3/c1-13-21(43-48-42-13)25(46)41-22(14-4-6-27(33,34)7-5-14)24-39-18-3-2-15(20(32)23(18)40-24)16-8-44(10-19(30)31)9-17(16)26(47)45-11-28(35,36)29(37,38)12-45/h2-3,14,16-17,19,22H,4-12H2,1H3,(H,39,40)(H,41,46)/t16-,17-,22+/m1/s1
InChIKeyHCVOCWQAEMUSSI-YVHKJVDXSA-N
MW695.59 g/mol
LogP5.08
Rot. Bonds8

About N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 156839051) has the molecular formula C29H30F9N7O3 and a molecular weight of 695.59 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID156839051
Molecular FormulaC29H30F9N7O3
Molecular Weight695.59 g/mol
Exact Mass695.23
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H]3CN(CC(F)F)C[C@H]3C(=O)N3CC(F)(F)C(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C29H30F9N7O3/c1-13-21(43-48-42-13)25(46)41-22(14-4-6-27(33,34)7-5-14)24-39-18-3-2-15(20(32)23(18)40-24)16-8-44(10-19(30)31)9-17(16)26(47)45-11-28(35,36)29(37,38)12-45/h2-3,14,16-17,19,22H,4-12H2,1H3,(H,39,40)(H,41,46)/t16-,17-,22+/m1/s1
InChIKeyHCVOCWQAEMUSSI-YVHKJVDXSA-N
XLogP5.08
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 156839051) is N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1nc2c(F)c([C@H]3CN(CC(F)F)C[C@H]3C(=O)N3CC(F)(F)C(F)(F)C3)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is HCVOCWQAEMUSSI-YVHKJVDXSA-N. The full InChI is InChI=1S/C29H30F9N7O3/c1-13-21(43-48-42-13)25(46)41-22(14-4-6-27(33,34)7-5-14)24-39-18-3-2-15(20(32)23(18)40-24)16-8-44(10-19(30)31)9-17(16)26(47)45-11-28(35,36)29(37,38)12-45/h2-3,14,16-17,19,22H,4-12H2,1H3,(H,39,40)(H,41,46)/t16-,17-,22+/m1/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 695.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3S,4S)-1-(2,2-difluoroethyl)-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 156839051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).