N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide

C20H28F3N3O2 — CID 100880960

IUPACN-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide
SMILESO=C(CN1CCCC[C@@H]1[C@@H](O)C(F)(F)F)NC[C@@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C20H28F3N3O2/c21-20(22,23)19(28)17-8-4-5-10-26(17)14-18(27)24-12-15-9-11-25(13-15)16-6-2-1-3-7-16/h1-3,6-7,15,17,19,28H,4-5,8-14H2,(H,24,27)/t15-,17+,19+/m0/s1
InChIKeyMTDGLCYDHARZGY-KVSKMBFKSA-N
MW399.46 g/mol
LogP2.41
Rot. Bonds6

About N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide

N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide (PubChem CID 100880960) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide
PubChem CID100880960
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC NameN-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide
SMILESO=C(CN1CCCC[C@@H]1[C@@H](O)C(F)(F)F)NC[C@@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C20H28F3N3O2/c21-20(22,23)19(28)17-8-4-5-10-26(17)14-18(27)24-12-15-9-11-25(13-15)16-6-2-1-3-7-16/h1-3,6-7,15,17,19,28H,4-5,8-14H2,(H,24,27)/t15-,17+,19+/m0/s1
InChIKeyMTDGLCYDHARZGY-KVSKMBFKSA-N
XLogP2.41
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide
CID 97082676
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-propan-2-ylpyrrolidin-1-yl]acetamide
CID 95143982
2-[(2R)-2-phenylpyrrolidin-1-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 124786505
2-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 56502136
2-[(2R)-2-benzylpyrrolidin-1-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 124787391
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]acetamide
CID 124554808
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 122135306
N-(2-benzylphenyl)-2-[(2S)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide
CID 100880959
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 94382188
1-(2-methylpropyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-2-carboxamide
CID 51125431
(2S)-1-(2-methylpropyl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]piperidine-2-carboxamide
CID 124824586
2-(2-hydroxyphenyl)sulfanyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 97220298

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide?
The IUPAC name of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide (CID 100880960) is N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide?
The canonical SMILES for N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide is O=C(CN1CCCC[C@@H]1[C@@H](O)C(F)(F)F)NC[C@@H]1CCN(c2ccccc2)C1.
What is the InChIKey of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide?
The InChIKey is MTDGLCYDHARZGY-KVSKMBFKSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c21-20(22,23)19(28)17-8-4-5-10-26(17)14-18(27)24-12-15-9-11-25(13-15)16-6-2-1-3-7-16/h1-3,6-7,15,17,19,28H,4-5,8-14H2,(H,24,27)/t15-,17+,19+/m0/s1.
What are the key properties of N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide?
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide has a molecular weight of 399.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2-[(2R)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 100880960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).