N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride

C25H27Cl3N4OS — CID 70008809

IUPACN-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride
SMILESCC(NC(=O)CSc1ncc(-c2ccccc2)cn1)[C@H]1C[C@H](Cc2ccc(Cl)c(Cl)c2)CN1.Cl
InChIInChI=1S/C25H26Cl2N4OS.ClH/c1-16(23-11-18(12-28-23)9-17-7-8-21(26)22(27)10-17)31-24(32)15-33-25-29-13-20(14-30-25)19-5-3-2-4-6-19;/h2-8,10,13-14,16,18,23,28H,9,11-12,15H2,1H3,(H,31,32);1H/t16?,18-,23+;/m0./s1
InChIKeyLUBCYVRDIYWBGB-BPQBSOHESA-N
MW537.94 g/mol
LogP5.69
Rot. Bonds8

About N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride

N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride (PubChem CID 70008809) has the molecular formula C25H27Cl3N4OS and a molecular weight of 537.94 g/mol. Its IUPAC name is N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride
PubChem CID70008809
Molecular FormulaC25H27Cl3N4OS
Molecular Weight537.94 g/mol
Exact Mass536.10
IUPAC NameN-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride
SMILESCC(NC(=O)CSc1ncc(-c2ccccc2)cn1)[C@H]1C[C@H](Cc2ccc(Cl)c(Cl)c2)CN1.Cl
InChIInChI=1S/C25H26Cl2N4OS.ClH/c1-16(23-11-18(12-28-23)9-17-7-8-21(26)22(27)10-17)31-24(32)15-33-25-29-13-20(14-30-25)19-5-3-2-4-6-19;/h2-8,10,13-14,16,18,23,28H,9,11-12,15H2,1H3,(H,31,32);1H/t16?,18-,23+;/m0./s1
InChIKeyLUBCYVRDIYWBGB-BPQBSOHESA-N
XLogP5.69
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.94
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride (CID 70008809) is N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride is CC(NC(=O)CSc1ncc(-c2ccccc2)cn1)[C@H]1C[C@H](Cc2ccc(Cl)c(Cl)c2)CN1.Cl.
What is the InChIKey of N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride?
The InChIKey is LUBCYVRDIYWBGB-BPQBSOHESA-N. The full InChI is InChI=1S/C25H26Cl2N4OS.ClH/c1-16(23-11-18(12-28-23)9-17-7-8-21(26)22(27)10-17)31-24(32)15-33-25-29-13-20(14-30-25)19-5-3-2-4-6-19;/h2-8,10,13-14,16,18,23,28H,9,11-12,15H2,1H3,(H,31,32);1H/t16?,18-,23+;/m0./s1.
What are the key properties of N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride?
N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride has a molecular weight of 537.94 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4S)-4-[(3,4-dichlorophenyl)methyl]pyrrolidin-2-yl]ethyl]-2-(5-phenylpyrimidin-2-yl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 70008809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).