N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

C28H34N2OS — CID 99730362

IUPACN-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccccc1[C@H]1CN(Cc2sccc2C)C[C@H]1CN(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C28H34N2OS/c1-20(2)30(28(31)23-11-6-5-7-12-23)17-24-16-29(19-27-22(4)14-15-32-27)18-26(24)25-13-9-8-10-21(25)3/h5-15,20,24,26H,16-19H2,1-4H3/t24-,26-/m0/s1
InChIKeyFGWTXUFTMJQVOO-AHWVRZQESA-N
MW446.66 g/mol
LogP6.13
Rot. Bonds7

About N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 99730362) has the molecular formula C28H34N2OS and a molecular weight of 446.66 g/mol. Its IUPAC name is N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID99730362
Molecular FormulaC28H34N2OS
Molecular Weight446.66 g/mol
Exact Mass446.24
IUPAC NameN-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccccc1[C@H]1CN(Cc2sccc2C)C[C@H]1CN(C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C28H34N2OS/c1-20(2)30(28(31)23-11-6-5-7-12-23)17-24-16-29(19-27-22(4)14-15-32-27)18-26(24)25-13-9-8-10-21(25)3/h5-15,20,24,26H,16-19H2,1-4H3/t24-,26-/m0/s1
InChIKeyFGWTXUFTMJQVOO-AHWVRZQESA-N
XLogP6.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992335
N-[[(3R,4S)-4-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992346
N-[[(3S,4R)-1-[(3-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 98634977
4-fluoro-N-[[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 98705700
4-fluoro-N-[[1-(2-hydroxypropyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46063146
4-fluoro-N-[[(3S,4S)-1-(furan-2-ylmethyl)-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 98634893
4-fluoro-N-[[(3R,4R)-4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992315
4-fluoro-N-[[4-(2-methylphenyl)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46062879
N-[[(3R,4S)-4-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 92992585
N-[[1-benzyl-4-(4-methylphenyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 42863585
N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 129427278
N-[[1-[(4-fluorophenyl)methyl]-4-(2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42870295

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 99730362) is N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccccc1[C@H]1CN(Cc2sccc2C)C[C@H]1CN(C(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is FGWTXUFTMJQVOO-AHWVRZQESA-N. The full InChI is InChI=1S/C28H34N2OS/c1-20(2)30(28(31)23-11-6-5-7-12-23)17-24-16-29(19-27-22(4)14-15-32-27)18-26(24)25-13-9-8-10-21(25)3/h5-15,20,24,26H,16-19H2,1-4H3/t24-,26-/m0/s1.
What are the key properties of N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 446.66 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-4-(2-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 99730362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).