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

C23H28F3N3O2 — CID 20640569

IUPAC4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide
SMILESCN(c1ccc(C(=O)NCCC(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H28F3N3O2/c1-28(19-9-7-18(8-10-19)22(31)27-13-12-23(24,25)26)21(17-5-3-2-4-6-17)16-29-14-11-20(30)15-29/h2-10,20-21,30H,11-16H2,1H3,(H,27,31)/t20-,21+/m0/s1
InChIKeyNUTADLLPDVLKND-LEWJYISDSA-N
MW435.49 g/mol
LogP3.61
Rot. Bonds8

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

4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 20640569) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID20640569
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide
SMILESCN(c1ccc(C(=O)NCCC(F)(F)F)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H28F3N3O2/c1-28(19-9-7-18(8-10-19)22(31)27-13-12-23(24,25)26)21(17-5-3-2-4-6-17)16-29-14-11-20(30)15-29/h2-10,20-21,30H,11-16H2,1H3,(H,27,31)/t20-,21+/m0/s1
InChIKeyNUTADLLPDVLKND-LEWJYISDSA-N
XLogP3.61
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(2,2,3,3,3-pentafluoropropyl)benzamide
CID 20640568
N-butyl-4-[[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-methylamino]benzamide
CID 57211752
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-prop-2-ynylbenzamide
CID 21361724
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
4-[[(1R)-2-[(3S)-3-hydroxycyclopentyl]-1-phenylethyl]-methylamino]-N-propylbenzamide
CID 135010293
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
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-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide (CID 20640569) is 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide is CN(c1ccc(C(=O)NCCC(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-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is NUTADLLPDVLKND-LEWJYISDSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-28(19-9-7-18(8-10-19)22(31)27-13-12-23(24,25)26)21(17-5-3-2-4-6-17)16-29-14-11-20(30)15-29/h2-10,20-21,30H,11-16H2,1H3,(H,27,31)/t20-,21+/m0/s1.
What are the key properties of 4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide?
4-[[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 435.49 g/mol, XLogP of 3.61, 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-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 20640569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).