2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide

C22H31ClF3N3O3S — CID 144745549

IUPAC2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCS(=O)(=O)NCCN(C(=O)Cc1ccc(C(F)(F)F)c(Cl)c1)[C@H]1CCCCC1N1CCCC1
InChIInChI=1S/C22H31ClF3N3O3S/c1-33(31,32)27-10-13-29(20-7-3-2-6-19(20)28-11-4-5-12-28)21(30)15-16-8-9-17(18(23)14-16)22(24,25)26/h8-9,14,19-20,27H,2-7,10-13,15H2,1H3/t19?,20-/m0/s1
InChIKeyAFUDPVWHYMOWBT-ANYOKISRSA-N
MW510.02 g/mol
LogP3.69
Rot. Bonds8

About 2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide

2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide (PubChem CID 144745549) has the molecular formula C22H31ClF3N3O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
PubChem CID144745549
Molecular FormulaC22H31ClF3N3O3S
Molecular Weight510.02 g/mol
Exact Mass509.17
IUPAC Name2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCS(=O)(=O)NCCN(C(=O)Cc1ccc(C(F)(F)F)c(Cl)c1)[C@H]1CCCCC1N1CCCC1
InChIInChI=1S/C22H31ClF3N3O3S/c1-33(31,32)27-10-13-29(20-7-3-2-6-19(20)28-11-4-5-12-28)21(30)15-16-8-9-17(18(23)14-16)22(24,25)26/h8-9,14,19-20,27H,2-7,10-13,15H2,1H3/t19?,20-/m0/s1
InChIKeyAFUDPVWHYMOWBT-ANYOKISRSA-N
XLogP3.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide (CID 144745549) is 2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide is CS(=O)(=O)NCCN(C(=O)Cc1ccc(C(F)(F)F)c(Cl)c1)[C@H]1CCCCC1N1CCCC1.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The InChIKey is AFUDPVWHYMOWBT-ANYOKISRSA-N. The full InChI is InChI=1S/C22H31ClF3N3O3S/c1-33(31,32)27-10-13-29(20-7-3-2-6-19(20)28-11-4-5-12-28)21(30)15-16-8-9-17(18(23)14-16)22(24,25)26/h8-9,14,19-20,27H,2-7,10-13,15H2,1H3/t19?,20-/m0/s1.
What are the key properties of 2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide has a molecular weight of 510.02 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethyl)phenyl]-N-[2-(methanesulfonamido)ethyl]-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide is sourced from PubChem (CID 144745549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).