N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide

C31H36ClF3N8O3S — CID 155101758

IUPACN-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
SMILESCC1(Cc2[nH]nc(C(F)(F)F)c2-c2cnc(C(=O)NCc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)[nH]2)CSC1
InChIInChI=1S/C31H36ClF3N8O3S/c1-30(16-47-17-30)13-22-24(25(41-40-22)31(33,34)35)23-15-37-26(39-23)27(44)38-14-18-2-3-20(21(32)12-18)29(46)43-10-8-42(9-11-43)28(45)19-4-6-36-7-5-19/h2-3,12,15,19,36H,4-11,13-14,16-17H2,1H3,(H,37,39)(H,38,44)(H,40,41)
InChIKeyGRDUUUPPLLHHMQ-UHFFFAOYSA-N
MW693.20 g/mol
LogP3.98
Rot. Bonds8

About N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide

N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide (PubChem CID 155101758) has the molecular formula C31H36ClF3N8O3S and a molecular weight of 693.20 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
PubChem CID155101758
Molecular FormulaC31H36ClF3N8O3S
Molecular Weight693.20 g/mol
Exact Mass692.23
IUPAC NameN-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide
SMILESCC1(Cc2[nH]nc(C(F)(F)F)c2-c2cnc(C(=O)NCc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)[nH]2)CSC1
InChIInChI=1S/C31H36ClF3N8O3S/c1-30(16-47-17-30)13-22-24(25(41-40-22)31(33,34)35)23-15-37-26(39-23)27(44)38-14-18-2-3-20(21(32)12-18)29(46)43-10-8-42(9-11-43)28(45)19-4-6-36-7-5-19/h2-3,12,15,19,36H,4-11,13-14,16-17H2,1H3,(H,37,39)(H,38,44)(H,40,41)
InChIKeyGRDUUUPPLLHHMQ-UHFFFAOYSA-N
XLogP3.98
TPSA139.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.20
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide (CID 155101758) is N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide is CC1(Cc2[nH]nc(C(F)(F)F)c2-c2cnc(C(=O)NCc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)[nH]2)CSC1.
What is the InChIKey of N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?
The InChIKey is GRDUUUPPLLHHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF3N8O3S/c1-30(16-47-17-30)13-22-24(25(41-40-22)31(33,34)35)23-15-37-26(39-23)27(44)38-14-18-2-3-20(21(32)12-18)29(46)43-10-8-42(9-11-43)28(45)19-4-6-36-7-5-19/h2-3,12,15,19,36H,4-11,13-14,16-17H2,1H3,(H,37,39)(H,38,44)(H,40,41).
What are the key properties of N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide?
N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide has a molecular weight of 693.20 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5-[5-[(3-methylthietan-3-yl)methyl]-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).