2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide

C22H28F6N4O — CID 172509127

IUPAC2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide
SMILESCC(C(C(N)=O)[C@H](c1ccc2nc([C@@H](N)CC(C)(C)C(F)(F)F)[nH]c2c1)C1CC1)C(F)(F)F
InChIInChI=1S/C22H28F6N4O/c1-10(21(23,24)25)16(18(30)33)17(11-4-5-11)12-6-7-14-15(8-12)32-19(31-14)13(29)9-20(2,3)22(26,27)28/h6-8,10-11,13,16-17H,4-5,9,29H2,1-3H3,(H2,30,33)(H,31,32)/t10?,13-,16?,17-/m0/s1
InChIKeyHSONIXZVNHDRFM-CVICSLRVSA-N
MW478.48 g/mol
LogP5.33
Rot. Bonds8

About 2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide

2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide (PubChem CID 172509127) has the molecular formula C22H28F6N4O and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide.

Molecular Properties

Compound Name2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide
PubChem CID172509127
Molecular FormulaC22H28F6N4O
Molecular Weight478.48 g/mol
Exact Mass478.22
IUPAC Name2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide
SMILESCC(C(C(N)=O)[C@H](c1ccc2nc([C@@H](N)CC(C)(C)C(F)(F)F)[nH]c2c1)C1CC1)C(F)(F)F
InChIInChI=1S/C22H28F6N4O/c1-10(21(23,24)25)16(18(30)33)17(11-4-5-11)12-6-7-14-15(8-12)32-19(31-14)13(29)9-20(2,3)22(26,27)28/h6-8,10-11,13,16-17H,4-5,9,29H2,1-3H3,(H2,30,33)(H,31,32)/t10?,13-,16?,17-/m0/s1
InChIKeyHSONIXZVNHDRFM-CVICSLRVSA-N
XLogP5.33
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide?
The IUPAC name of 2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide (CID 172509127) is 2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide.
What is the SMILES notation for 2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide?
The canonical SMILES for 2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide is CC(C(C(N)=O)[C@H](c1ccc2nc([C@@H](N)CC(C)(C)C(F)(F)F)[nH]c2c1)C1CC1)C(F)(F)F.
What is the InChIKey of 2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide?
The InChIKey is HSONIXZVNHDRFM-CVICSLRVSA-N. The full InChI is InChI=1S/C22H28F6N4O/c1-10(21(23,24)25)16(18(30)33)17(11-4-5-11)12-6-7-14-15(8-12)32-19(31-14)13(29)9-20(2,3)22(26,27)28/h6-8,10-11,13,16-17H,4-5,9,29H2,1-3H3,(H2,30,33)(H,31,32)/t10?,13-,16?,17-/m0/s1.
What are the key properties of 2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide?
2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide has a molecular weight of 478.48 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide is sourced from PubChem (CID 172509127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).