N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide

C21H21ClF3N5O3S — CID 71238668

IUPACN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CNS(C)(=O)=O)nc1
InChIInChI=1S/C21H21ClF3N5O3S/c1-13(14-6-7-16(26-10-14)11-28-34(2,32)33)20(31)27-12-18-9-19(21(23,24)25)29-30(18)17-5-3-4-15(22)8-17/h3-10,13,28H,11-12H2,1-2H3,(H,27,31)
InChIKeyKPKIFTDAIBPVLV-UHFFFAOYSA-N
MW515.95 g/mol
LogP3.41
Rot. Bonds8

About N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide

N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide (PubChem CID 71238668) has the molecular formula C21H21ClF3N5O3S and a molecular weight of 515.95 g/mol. Its IUPAC name is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide
PubChem CID71238668
Molecular FormulaC21H21ClF3N5O3S
Molecular Weight515.95 g/mol
Exact Mass515.10
IUPAC NameN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CNS(C)(=O)=O)nc1
InChIInChI=1S/C21H21ClF3N5O3S/c1-13(14-6-7-16(26-10-14)11-28-34(2,32)33)20(31)27-12-18-9-19(21(23,24)25)29-30(18)17-5-3-4-15(22)8-17/h3-10,13,28H,11-12H2,1-2H3,(H,27,31)
InChIKeyKPKIFTDAIBPVLV-UHFFFAOYSA-N
XLogP3.41
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide?
The IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide (CID 71238668) is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide.
What is the SMILES notation for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide?
The canonical SMILES for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide is CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1ccc(CNS(C)(=O)=O)nc1.
What is the InChIKey of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide?
The InChIKey is KPKIFTDAIBPVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O3S/c1-13(14-6-7-16(26-10-14)11-28-34(2,32)33)20(31)27-12-18-9-19(21(23,24)25)29-30(18)17-5-3-4-15(22)8-17/h3-10,13,28H,11-12H2,1-2H3,(H,27,31).
What are the key properties of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide?
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide has a molecular weight of 515.95 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[6-(methanesulfonamidomethyl)-3-pyridinyl]propanamide is sourced from PubChem (CID 71238668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).