(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine

C19H24F3N3O — CID 175194309

IUPAC(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine
SMILESN[C@H](c1nc2c(F)c(C3CCOCC3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H24F3N3O/c20-15-13(11-5-9-26-10-6-11)1-2-14-17(15)25-18(24-14)16(23)12-3-7-19(21,22)8-4-12/h1-2,11-12,16H,3-10,23H2,(H,24,25)/t16-/m0/s1
InChIKeyXXWNZSLIDLMLMK-INIZCTEOSA-N
MW367.42 g/mol
LogP4.42
Rot. Bonds3

About (S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine

(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine (PubChem CID 175194309) has the molecular formula C19H24F3N3O and a molecular weight of 367.42 g/mol. Its IUPAC name is (S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine.

Molecular Properties

Compound Name(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine
PubChem CID175194309
Molecular FormulaC19H24F3N3O
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine
SMILESN[C@H](c1nc2c(F)c(C3CCOCC3)ccc2[nH]1)C1CCC(F)(F)CC1
InChIInChI=1S/C19H24F3N3O/c20-15-13(11-5-9-26-10-6-11)1-2-14-17(15)25-18(24-14)16(23)12-3-7-19(21,22)8-4-12/h1-2,11-12,16H,3-10,23H2,(H,24,25)/t16-/m0/s1
InChIKeyXXWNZSLIDLMLMK-INIZCTEOSA-N
XLogP4.42
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 175196102
2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide
CID 167437867
N-[cyclopentyl-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 149228609
ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate
CID 155315376
methyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolane-3-carboxylate
CID 155664744
2-[amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazole-5-carbonitrile
CID 155315311
2-[(S)-[5-[4-(3,3-difluoroazetidine-1-carbonyl)oxan-4-yl]-4-fluoro-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,3-thiazole-5-sulfonamide
CID 164835861
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
[4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 162720284
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
(S)-(4-fluoro-5-pyridin-3-yl-1H-benzimidazol-2-yl)-(4-methylcyclohexyl)methanamine
CID 175050362
(R)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891776

Frequently Asked Questions

What is the IUPAC name of (S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine?
The IUPAC name of (S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine (CID 175194309) is (S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine.
What is the SMILES notation for (S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine?
The canonical SMILES for (S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine is N[C@H](c1nc2c(F)c(C3CCOCC3)ccc2[nH]1)C1CCC(F)(F)CC1.
What is the InChIKey of (S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine?
The InChIKey is XXWNZSLIDLMLMK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24F3N3O/c20-15-13(11-5-9-26-10-6-11)1-2-14-17(15)25-18(24-14)16(23)12-3-7-19(21,22)8-4-12/h1-2,11-12,16H,3-10,23H2,(H,24,25)/t16-/m0/s1.
What are the key properties of (S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine?
(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine has a molecular weight of 367.42 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-(oxan-4-yl)-1H-benzimidazol-2-yl]methanamine is sourced from PubChem (CID 175194309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).