2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide

C27H31Cl2F3N2OS — CID 10281124

IUPAC2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide
SMILESCC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C27H31Cl2F3N2OS/c1-16(2)17-7-3-4-8-21(17)36-22-11-10-18(24(28)25(22)29)19-15-20(19)26(35)33-12-6-14-34-13-5-9-23(34)27(30,31)32/h3-4,7-8,10-11,16,19-20,23H,5-6,9,12-15H2,1-2H3,(H,33,35)
InChIKeyIDLBTYOTGCUAHE-UHFFFAOYSA-N
MW559.53 g/mol
LogP7.90
Rot. Bonds9

About 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide

2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide (PubChem CID 10281124) has the molecular formula C27H31Cl2F3N2OS and a molecular weight of 559.53 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide
PubChem CID10281124
Molecular FormulaC27H31Cl2F3N2OS
Molecular Weight559.53 g/mol
Exact Mass558.15
IUPAC Name2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide
SMILESCC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C27H31Cl2F3N2OS/c1-16(2)17-7-3-4-8-21(17)36-22-11-10-18(24(28)25(22)29)19-15-20(19)26(35)33-12-6-14-34-13-5-9-23(34)27(30,31)32/h3-4,7-8,10-11,16,19-20,23H,5-6,9,12-15H2,1-2H3,(H,33,35)
InChIKeyIDLBTYOTGCUAHE-UHFFFAOYSA-N
XLogP7.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide (CID 10281124) is 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide is CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide?
The InChIKey is IDLBTYOTGCUAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2F3N2OS/c1-16(2)17-7-3-4-8-21(17)36-22-11-10-18(24(28)25(22)29)19-15-20(19)26(35)33-12-6-14-34-13-5-9-23(34)27(30,31)32/h3-4,7-8,10-11,16,19-20,23H,5-6,9,12-15H2,1-2H3,(H,33,35).
What are the key properties of 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide?
2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide has a molecular weight of 559.53 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-(2-propan-2-ylphenyl)sulfanylphenyl]-N-[3-[2-(trifluoromethyl)pyrrolidin-1-yl]propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 10281124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).