2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide

C22H27F7N4O — CID 167437867

IUPAC2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide
SMILESCC(C)(F)CNC(=O)C(CC(F)(F)F)c1ccc2[nH]c([C@@H](N)C3CCC(F)(F)CC3)nc2c1F
InChIInChI=1S/C22H27F7N4O/c1-20(2,24)10-31-19(34)13(9-22(27,28)29)12-3-4-14-17(15(12)23)33-18(32-14)16(30)11-5-7-21(25,26)8-6-11/h3-4,11,13,16H,5-10,30H2,1-2H3,(H,31,34)(H,32,33)/t13?,16-/m0/s1
InChIKeyQJFDMHABZCKVDJ-VYIIXAMBSA-N
MW496.47 g/mol
LogP5.43
Rot. Bonds7

About 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide

2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide (PubChem CID 167437867) has the molecular formula C22H27F7N4O and a molecular weight of 496.47 g/mol. Its IUPAC name is 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide
PubChem CID167437867
Molecular FormulaC22H27F7N4O
Molecular Weight496.47 g/mol
Exact Mass496.21
IUPAC Name2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide
SMILESCC(C)(F)CNC(=O)C(CC(F)(F)F)c1ccc2[nH]c([C@@H](N)C3CCC(F)(F)CC3)nc2c1F
InChIInChI=1S/C22H27F7N4O/c1-20(2,24)10-31-19(34)13(9-22(27,28)29)12-3-4-14-17(15(12)23)33-18(32-14)16(30)11-5-7-21(25,26)8-6-11/h3-4,11,13,16H,5-10,30H2,1-2H3,(H,31,34)(H,32,33)/t13?,16-/m0/s1
InChIKeyQJFDMHABZCKVDJ-VYIIXAMBSA-N
XLogP5.43
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.47
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide?
The IUPAC name of 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) is 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide.
What is the SMILES notation for 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide?
The canonical SMILES for 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide is CC(C)(F)CNC(=O)C(CC(F)(F)F)c1ccc2[nH]c([C@@H](N)C3CCC(F)(F)CC3)nc2c1F.
What is the InChIKey of 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide?
The InChIKey is QJFDMHABZCKVDJ-VYIIXAMBSA-N. The full InChI is InChI=1S/C22H27F7N4O/c1-20(2,24)10-31-19(34)13(9-22(27,28)29)12-3-4-14-17(15(12)23)33-18(32-14)16(30)11-5-7-21(25,26)8-6-11/h3-4,11,13,16H,5-10,30H2,1-2H3,(H,31,34)(H,32,33)/t13?,16-/m0/s1.
What are the key properties of 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide?
2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide has a molecular weight of 496.47 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-4,4,4-trifluoro-N-(2-fluoro-2-methylpropyl)butanamide is sourced from PubChem (CID 167437867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).