4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid

C26H27F6N5O7 — CID 175859568

IUPAC4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c(C3(C(=O)O)CCOCC3)ccc2[nH]1)C1CCC(F)(F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F3N5O5.C2HF3O2/c1-12-17(32-37-31-12)21(33)30-18(13-4-6-24(26,27)7-5-13)20-28-15-3-2-14(16(25)19(15)29-20)23(22(34)35)8-10-36-11-9-23;3-2(4,5)1(6)7/h2-3,13,18H,4-11H2,1H3,(H,28,29)(H,30,33)(H,34,35);(H,6,7)/t18-;/m0./s1
InChIKeyOOPNBVLQGSKLCD-FERBBOLQSA-N
MW635.52 g/mol
LogP4.46
Rot. Bonds6

About 4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid

4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175859568) has the molecular formula C26H27F6N5O7 and a molecular weight of 635.52 g/mol. Its IUPAC name is 4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID175859568
Molecular FormulaC26H27F6N5O7
Molecular Weight635.52 g/mol
Exact Mass635.18
IUPAC Name4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(F)c(C3(C(=O)O)CCOCC3)ccc2[nH]1)C1CCC(F)(F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F3N5O5.C2HF3O2/c1-12-17(32-37-31-12)21(33)30-18(13-4-6-24(26,27)7-5-13)20-28-15-3-2-14(16(25)19(15)29-20)23(22(34)35)8-10-36-11-9-23;3-2(4,5)1(6)7/h2-3,13,18H,4-11H2,1H3,(H,28,29)(H,30,33)(H,34,35);(H,6,7)/t18-;/m0./s1
InChIKeyOOPNBVLQGSKLCD-FERBBOLQSA-N
XLogP4.46
TPSA180.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.52
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[(2S)-3,4,4-trifluoro-1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]butan-2-yl]-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175384619
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S)-1-(2,2-difluoroethylamino)-4,4,4-trifluoro-1-oxobutan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 159431779
N-[(S)-(4,4-difluorocyclohexyl)-[5-[4-ethylsulfonyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)butan-2-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 167437798
N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 170193017
N-[(S)-(4,4-difluorocyclohexyl)-(1H-imidazol-2-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175864479
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(2S,4S)-4-(difluoromethyl)-1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-2-yl]-1H-imidazo[4,5-b]pyridin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 163752713
N-[(S)-(4,4-difluorocyclohexyl)-[5-[(3R)-4-[(2R)-4,4-difluoropyrrolidine-2-carbonyl]morpholin-3-yl]-4-fluoro-1H-benzimidazol-2-yl]methyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
CID 156839018
3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 175384617
N-[cyclopentyl-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 149228609
N-[(S)-[7-[(R)-cyclopropyl-[[(2R)-2,4,4,4-tetrafluorobutanoyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 167245202
N-[(S)-[7-[(R)-cyclopropyl-[[(2R)-2-cyclopropyl-2-fluoroacetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 163526034
4-cyclopropyl-N-[(S)-[6-[cyclopropyl-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 175565944

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175859568) is 4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nonc1C(=O)N[C@H](c1nc2c(F)c(C3(C(=O)O)CCOCC3)ccc2[nH]1)C1CCC(F)(F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OOPNBVLQGSKLCD-FERBBOLQSA-N. The full InChI is InChI=1S/C24H26F3N5O5.C2HF3O2/c1-12-17(32-37-31-12)21(33)30-18(13-4-6-24(26,27)7-5-13)20-28-15-3-2-14(16(25)19(15)29-20)23(22(34)35)8-10-36-11-9-23;3-2(4,5)1(6)7/h2-3,13,18H,4-11H2,1H3,(H,28,29)(H,30,33)(H,34,35);(H,6,7)/t18-;/m0./s1.
What are the key properties of 4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 635.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(S)-(4,4-difluorocyclohexyl)-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175859568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).