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

C27H28ClF5N8O3 — CID 155101545

IUPACN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2c(C(F)(F)F)n[nH]c2C(F)F)[nH]1
InChIInChI=1S/C27H28ClF5N8O3/c28-19-12-15(1-2-17(19)26(44)41-9-7-40(8-10-41)25(43)14-3-5-34-6-4-14)37-24(42)23-35-13-16(36-23)11-18-20(22(29)30)38-39-21(18)27(31,32)33/h1-2,12-14,22,34H,3-11H2,(H,35,36)(H,37,42)(H,38,39)
InChIKeyOQLQGNMHWRWRGQ-UHFFFAOYSA-N
MW643.02 g/mol
LogP3.87
Rot. Bonds7

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

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 155101545) has the molecular formula C27H28ClF5N8O3 and a molecular weight of 643.02 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
PubChem CID155101545
Molecular FormulaC27H28ClF5N8O3
Molecular Weight643.02 g/mol
Exact Mass642.19
IUPAC NameN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2c(C(F)(F)F)n[nH]c2C(F)F)[nH]1
InChIInChI=1S/C27H28ClF5N8O3/c28-19-12-15(1-2-17(19)26(44)41-9-7-40(8-10-41)25(43)14-3-5-34-6-4-14)37-24(42)23-35-13-16(36-23)11-18-20(22(29)30)38-39-21(18)27(31,32)33/h1-2,12-14,22,34H,3-11H2,(H,35,36)(H,37,42)(H,38,39)
InChIKeyOQLQGNMHWRWRGQ-UHFFFAOYSA-N
XLogP3.87
TPSA139.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.02
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (CID 155101545) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1)c1ncc(Cc2c(C(F)(F)F)n[nH]c2C(F)F)[nH]1.
What is the InChIKey of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The InChIKey is OQLQGNMHWRWRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF5N8O3/c28-19-12-15(1-2-17(19)26(44)41-9-7-40(8-10-41)25(43)14-3-5-34-6-4-14)37-24(42)23-35-13-16(36-23)11-18-20(22(29)30)38-39-21(18)27(31,32)33/h1-2,12-14,22,34H,3-11H2,(H,35,36)(H,37,42)(H,38,39).
What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 643.02 g/mol, XLogP of 3.87, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).