N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C32H26ClFN6O3S2 — CID 99660114

IUPACN-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCOc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C32H26ClFN6O3S2/c1-43-23-13-11-20(12-14-23)27-17-26(28-10-5-15-44-28)38-40(27)30(41)19-45-32-37-36-29(39(32)22-7-4-6-21(33)16-22)18-35-31(42)24-8-2-3-9-25(24)34/h2-16,27H,17-19H2,1H3,(H,35,42)/t27-/m1/s1
InChIKeyAUKKQHRJWOIMTA-HHHXNRCGSA-N
MW661.18 g/mol
LogP6.53
Rot. Bonds10

About N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 99660114) has the molecular formula C32H26ClFN6O3S2 and a molecular weight of 661.18 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID99660114
Molecular FormulaC32H26ClFN6O3S2
Molecular Weight661.18 g/mol
Exact Mass660.12
IUPAC NameN-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCOc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C32H26ClFN6O3S2/c1-43-23-13-11-20(12-14-23)27-17-26(28-10-5-15-44-28)38-40(27)30(41)19-45-32-37-36-29(39(32)22-7-4-6-21(33)16-22)18-35-31(42)24-8-2-3-9-25(24)34/h2-16,27H,17-19H2,1H3,(H,35,42)/t27-/m1/s1
InChIKeyAUKKQHRJWOIMTA-HHHXNRCGSA-N
XLogP6.53
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.18
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 3447911
N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4295877
2-fluoro-N-[[5-[2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 99660163
N-[[4-(3-chlorophenyl)-5-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 3647246
N-[[5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 98177015
N-[[4-(4-fluorophenyl)-5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 99660724
N-[[4-(4-fluorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 99660375
N-[[4-(4-ethoxyphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99660345
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 92906519
N-[[4-(2,3-dimethylphenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 99660287
N-[[4-(4-fluorophenyl)-5-[2-[(3S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 99655992
N-[[4-(4-fluorophenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3644803

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 99660114) is N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is AUKKQHRJWOIMTA-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H26ClFN6O3S2/c1-43-23-13-11-20(12-14-23)27-17-26(28-10-5-15-44-28)38-40(27)30(41)19-45-32-37-36-29(39(32)22-7-4-6-21(33)16-22)18-35-31(42)24-8-2-3-9-25(24)34/h2-16,27H,17-19H2,1H3,(H,35,42)/t27-/m1/s1.
What are the key properties of N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 661.18 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenyl)-5-[2-[(3R)-3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 99660114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).