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

C27H32N2OS — CID 129427278

IUPACN-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccc([C@@H]2CN(Cc3ccsc3)C[C@H]2CN(C(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H32N2OS/c1-20(2)29(27(30)24-7-5-4-6-8-24)17-25-16-28(15-22-13-14-31-19-22)18-26(25)23-11-9-21(3)10-12-23/h4-14,19-20,25-26H,15-18H2,1-3H3/t25-,26-/m0/s1
InChIKeyFAVFHMFMHYJSGQ-UIOOFZCWSA-N
MW432.63 g/mol
LogP5.82
Rot. Bonds7

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

N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 129427278) has the molecular formula C27H32N2OS and a molecular weight of 432.63 g/mol. Its IUPAC name is N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID129427278
Molecular FormulaC27H32N2OS
Molecular Weight432.63 g/mol
Exact Mass432.22
IUPAC NameN-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccc([C@@H]2CN(Cc3ccsc3)C[C@H]2CN(C(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C27H32N2OS/c1-20(2)29(27(30)24-7-5-4-6-8-24)17-25-16-28(15-22-13-14-31-19-22)18-26(25)23-11-9-21(3)10-12-23/h4-14,19-20,25-26H,15-18H2,1-3H3/t25-,26-/m0/s1
InChIKeyFAVFHMFMHYJSGQ-UIOOFZCWSA-N
XLogP5.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 129427278) is N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccc([C@@H]2CN(Cc3ccsc3)C[C@H]2CN(C(=O)c2ccccc2)C(C)C)cc1.
What is the InChIKey of N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is FAVFHMFMHYJSGQ-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H32N2OS/c1-20(2)29(27(30)24-7-5-4-6-8-24)17-25-16-28(15-22-13-14-31-19-22)18-26(25)23-11-9-21(3)10-12-23/h4-14,19-20,25-26H,15-18H2,1-3H3/t25-,26-/m0/s1.
What are the key properties of N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide?
N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 432.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-4-(4-methylphenyl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 129427278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).