(3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide

C23H27F5N4O — CID 172509414

IUPAC(3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide
SMILESNC(=O)C(C1CC(F)(F)C1)[C@H](c1ccc2nc([C@@H](N)CC3(C(F)(F)F)CC3)[nH]c2c1)C1CC1
InChIInChI=1S/C23H27F5N4O/c24-22(25)8-13(9-22)18(19(30)33)17(11-1-2-11)12-3-4-15-16(7-12)32-20(31-15)14(29)10-21(5-6-21)23(26,27)28/h3-4,7,11,13-14,17-18H,1-2,5-6,8-10,29H2,(H2,30,33)(H,31,32)/t14-,17-,18?/m0/s1
InChIKeyONGXSZOCQPPJBQ-LNJPMGEZSA-N
MW470.49 g/mol
LogP4.94
Rot. Bonds8

About (3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide

(3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide (PubChem CID 172509414) has the molecular formula C23H27F5N4O and a molecular weight of 470.49 g/mol. Its IUPAC name is (3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide.

Molecular Properties

Compound Name(3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide
PubChem CID172509414
Molecular FormulaC23H27F5N4O
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC Name(3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide
SMILESNC(=O)C(C1CC(F)(F)C1)[C@H](c1ccc2nc([C@@H](N)CC3(C(F)(F)F)CC3)[nH]c2c1)C1CC1
InChIInChI=1S/C23H27F5N4O/c24-22(25)8-13(9-22)18(19(30)33)17(11-1-2-11)12-3-4-15-16(7-12)32-20(31-15)14(29)10-21(5-6-21)23(26,27)28/h3-4,7,11,13-14,17-18H,1-2,5-6,8-10,29H2,(H2,30,33)(H,31,32)/t14-,17-,18?/m0/s1
InChIKeyONGXSZOCQPPJBQ-LNJPMGEZSA-N
XLogP4.94
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175566063
N-[(R)-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171777805
2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 172509404
1-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]pyrazole-3-carboxamide
CID 172509375
3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide
CID 172509377
N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide
CID 175566010
[[(S)-[6-[(1R)-1-aminoethyl]-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]amino]-tert-butyl-oxidosulfanium
CID 175566217
N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride
CID 175566186
5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-[(2,2,3,3-tetrafluorocyclobutyl)methyl]triazole-4-carboxamide
CID 172509370
N-[(S)-[6-(1-amino-2-cyclobutylethyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide
CID 171777726
2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide
CID 172509123

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide?
The IUPAC name of (3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide (CID 172509414) is (3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide.
What is the SMILES notation for (3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide?
The canonical SMILES for (3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide is NC(=O)C(C1CC(F)(F)C1)[C@H](c1ccc2nc([C@@H](N)CC3(C(F)(F)F)CC3)[nH]c2c1)C1CC1.
What is the InChIKey of (3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide?
The InChIKey is ONGXSZOCQPPJBQ-LNJPMGEZSA-N. The full InChI is InChI=1S/C23H27F5N4O/c24-22(25)8-13(9-22)18(19(30)33)17(11-1-2-11)12-3-4-15-16(7-12)32-20(31-15)14(29)10-21(5-6-21)23(26,27)28/h3-4,7,11,13-14,17-18H,1-2,5-6,8-10,29H2,(H2,30,33)(H,31,32)/t14-,17-,18?/m0/s1.
What are the key properties of (3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide?
(3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide has a molecular weight of 470.49 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(1S)-1-amino-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3H-benzimidazol-5-yl]-3-cyclopropyl-2-(3,3-difluorocyclobutyl)propanamide is sourced from PubChem (CID 172509414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).