N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C20H22ClF3N2O3S — CID 58336050

IUPACN-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N[C@H](CN1CCCC1)[C@H](O)c1ccc(Cl)s1
InChIInChI=1S/C20H22ClF3N2O3S/c21-17-8-7-16(30-17)19(28)15(12-26-9-1-2-10-26)25-18(27)11-13-3-5-14(6-4-13)29-20(22,23)24/h3-8,15,19,28H,1-2,9-12H2,(H,25,27)/t15-,19+/m1/s1
InChIKeyNNVSMTJCXBMQAA-BEFAXECRSA-N
MW462.92 g/mol
LogP4.16
Rot. Bonds8

About N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 58336050) has the molecular formula C20H22ClF3N2O3S and a molecular weight of 462.92 g/mol. Its IUPAC name is N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID58336050
Molecular FormulaC20H22ClF3N2O3S
Molecular Weight462.92 g/mol
Exact Mass462.10
IUPAC NameN-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N[C@H](CN1CCCC1)[C@H](O)c1ccc(Cl)s1
InChIInChI=1S/C20H22ClF3N2O3S/c21-17-8-7-16(30-17)19(28)15(12-26-9-1-2-10-26)25-18(27)11-13-3-5-14(6-4-13)29-20(22,23)24/h3-8,15,19,28H,1-2,9-12H2,(H,25,27)/t15-,19+/m1/s1
InChIKeyNNVSMTJCXBMQAA-BEFAXECRSA-N
XLogP4.16
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-ylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium
CID 147799186
N-[(1S,2R)-1-hydroxy-1-(4-methoxy-3-methylphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 67302576
[2-[(5-chlorothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropylidene]-[2-[4-(trifluoromethoxy)phenyl]acetyl]azanium
CID 162545595
N-[(2S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 70274928
(1S,2R)-2-amino-1-(5-chlorothiophen-2-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70230035
(1S,2R)-2-amino-3-pyrrolidin-1-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 163771955
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55598461
N-(2,6-dichlorophenyl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propanamide
CID 35162697
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55746212

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 58336050) is N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1ccc(OC(F)(F)F)cc1)N[C@H](CN1CCCC1)[C@H](O)c1ccc(Cl)s1.
What is the InChIKey of N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is NNVSMTJCXBMQAA-BEFAXECRSA-N. The full InChI is InChI=1S/C20H22ClF3N2O3S/c21-17-8-7-16(30-17)19(28)15(12-26-9-1-2-10-26)25-18(27)11-13-3-5-14(6-4-13)29-20(22,23)24/h3-8,15,19,28H,1-2,9-12H2,(H,25,27)/t15-,19+/m1/s1.
What are the key properties of N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 462.92 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(5-chlorothiophen-2-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 58336050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).