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

C28H30ClF5N8O3 — CID 155101467

IUPACN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(2,2-difluoroethyl)-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]c2CC(F)F)[nH]1
InChIInChI=1S/C28H30ClF5N8O3/c29-20-12-16(1-2-18(20)27(45)42-9-7-41(8-10-42)26(44)15-3-5-35-6-4-15)38-25(43)24-36-14-17(37-24)11-19-21(13-22(30)31)39-40-23(19)28(32,33)34/h1-2,12,14-15,22,35H,3-11,13H2,(H,36,37)(H,38,43)(H,39,40)
InChIKeyKSDZMWVCTZSNIK-UHFFFAOYSA-N
MW657.04 g/mol
LogP3.74
Rot. Bonds8

About N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (PubChem CID 155101467) has the molecular formula C28H30ClF5N8O3 and a molecular weight of 657.04 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide
PubChem CID155101467
Molecular FormulaC28H30ClF5N8O3
Molecular Weight657.04 g/mol
Exact Mass656.20
IUPAC NameN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(2,2-difluoroethyl)-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]c2CC(F)F)[nH]1
InChIInChI=1S/C28H30ClF5N8O3/c29-20-12-16(1-2-18(20)27(45)42-9-7-41(8-10-42)26(44)15-3-5-35-6-4-15)38-25(43)24-36-14-17(37-24)11-19-21(13-22(30)31)39-40-23(19)28(32,33)34/h1-2,12,14-15,22,35H,3-11,13H2,(H,36,37)(H,38,43)(H,39,40)
InChIKeyKSDZMWVCTZSNIK-UHFFFAOYSA-N
XLogP3.74
TPSA139.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.04
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide (CID 155101467) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-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]c2CC(F)F)[nH]1.
What is the InChIKey of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide?
The InChIKey is KSDZMWVCTZSNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF5N8O3/c29-20-12-16(1-2-18(20)27(45)42-9-7-41(8-10-42)26(44)15-3-5-35-6-4-15)38-25(43)24-36-14-17(37-24)11-19-21(13-22(30)31)39-40-23(19)28(32,33)34/h1-2,12,14-15,22,35H,3-11,13H2,(H,36,37)(H,38,43)(H,39,40).
What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[[5-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide has a molecular weight of 657.04 g/mol, XLogP of 3.74, 8 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-(2,2-difluoroethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 155101467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).