N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C25H30ClF3N2O3S — CID 118119487

IUPACN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCC1CCCN(Cc2ccc(C(=O)NCc3cc(Cl)ccc3S(=O)(=O)CC)cc2C(F)(F)F)C1
InChIInChI=1S/C25H30ClF3N2O3S/c1-3-17-6-5-11-31(15-17)16-19-8-7-18(13-22(19)25(27,28)29)24(32)30-14-20-12-21(26)9-10-23(20)35(33,34)4-2/h7-10,12-13,17H,3-6,11,14-16H2,1-2H3,(H,30,32)
InChIKeyFFRYQEJWXBROKM-UHFFFAOYSA-N
MW531.04 g/mol
LogP5.70
Rot. Bonds8

About N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 118119487) has the molecular formula C25H30ClF3N2O3S and a molecular weight of 531.04 g/mol. Its IUPAC name is N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID118119487
Molecular FormulaC25H30ClF3N2O3S
Molecular Weight531.04 g/mol
Exact Mass530.16
IUPAC NameN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCCC1CCCN(Cc2ccc(C(=O)NCc3cc(Cl)ccc3S(=O)(=O)CC)cc2C(F)(F)F)C1
InChIInChI=1S/C25H30ClF3N2O3S/c1-3-17-6-5-11-31(15-17)16-19-8-7-18(13-22(19)25(27,28)29)24(32)30-14-20-12-21(26)9-10-23(20)35(33,34)4-2/h7-10,12-13,17H,3-6,11,14-16H2,1-2H3,(H,30,32)
InChIKeyFFRYQEJWXBROKM-UHFFFAOYSA-N
XLogP5.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.04
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 118119487) is N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCC1CCCN(Cc2ccc(C(=O)NCc3cc(Cl)ccc3S(=O)(=O)CC)cc2C(F)(F)F)C1.
What is the InChIKey of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FFRYQEJWXBROKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N2O3S/c1-3-17-6-5-11-31(15-17)16-19-8-7-18(13-22(19)25(27,28)29)24(32)30-14-20-12-21(26)9-10-23(20)35(33,34)4-2/h7-10,12-13,17H,3-6,11,14-16H2,1-2H3,(H,30,32).
What are the key properties of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 531.04 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(3-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118119487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).