4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide

C23H26F5N3O2 — CID 20640568

IUPAC4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide
SMILESCN(c1ccc(C(=O)NCC(F)(F)C(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H26F5N3O2/c1-30(20(16-5-3-2-4-6-16)14-31-12-11-19(32)13-31)18-9-7-17(8-10-18)21(33)29-15-22(24,25)23(26,27)28/h2-10,19-20,32H,11-15H2,1H3,(H,29,33)/t19-,20+/m0/s1
InChIKeyJDTVFZLWLDTYKF-VQTJNVASSA-N
MW471.47 g/mol
LogP3.86
Rot. Bonds8

About 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide

4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide (PubChem CID 20640568) has the molecular formula C23H26F5N3O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide.

Molecular Properties

Compound Name4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide
PubChem CID20640568
Molecular FormulaC23H26F5N3O2
Molecular Weight471.47 g/mol
Exact Mass471.19
IUPAC Name4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide
SMILESCN(c1ccc(C(=O)NCC(F)(F)C(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H26F5N3O2/c1-30(20(16-5-3-2-4-6-16)14-31-12-11-19(32)13-31)18-9-7-17(8-10-18)21(33)29-15-22(24,25)23(26,27)28/h2-10,19-20,32H,11-15H2,1H3,(H,29,33)/t19-,20+/m0/s1
InChIKeyJDTVFZLWLDTYKF-VQTJNVASSA-N
XLogP3.86
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide
CID 20640569
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide
CID 21361724
N-butyl-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]benzamide
CID 57211752
4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N,N-dimethylbenzamide
CID 57208985
4-[[(1S)-2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide;(2E)-2-methylpenta-2,4-dienoic acid
CID 142276646
3-chloro-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]-N-propylbenzamide
CID 22992920
2-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
CID 59946023
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-[4-(trifluoromethyl)anilino]acetamide
CID 21074150
(2-chlorobenzoyl)azanide;(3S)-1-[(2S)-2-(dimethylamino)-2-phenylethyl]pyrrolidin-3-ol;praseodymium
CID 160869676
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2-(N-methylanilino)acetamide
CID 21074159
[3-chloro-4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzoyl]azanide;praseodymium
CID 59946012
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 67840205

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide?
The IUPAC name of 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide (CID 20640568) is 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide.
What is the SMILES notation for 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide?
The canonical SMILES for 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide is CN(c1ccc(C(=O)NCC(F)(F)C(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide?
The InChIKey is JDTVFZLWLDTYKF-VQTJNVASSA-N. The full InChI is InChI=1S/C23H26F5N3O2/c1-30(20(16-5-3-2-4-6-16)14-31-12-11-19(32)13-31)18-9-7-17(8-10-18)21(33)29-15-22(24,25)23(26,27)28/h2-10,19-20,32H,11-15H2,1H3,(H,29,33)/t19-,20+/m0/s1.
What are the key properties of 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide?
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide has a molecular weight of 471.47 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide is sourced from PubChem (CID 20640568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).