N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

C35H34ClF7N8O4 — CID 166473746

IUPACN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(-c3cn(CCOC(F)F)nc3C(F)(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1
InChIInChI=1S/C35H34ClF7N8O4/c1-48-26(23-5-4-21(27(37)28(23)38)24-18-51(14-15-55-34(39)40)47-29(24)35(41,42)43)17-45-30(48)31(52)46-20-2-3-22(25(36)16-20)33(54)50-12-10-49(11-13-50)32(53)19-6-8-44-9-7-19/h2-5,16-19,34,44H,6-15H2,1H3,(H,46,52)
InChIKeyBBVRFGPWQSELMR-UHFFFAOYSA-N
MW799.15 g/mol
LogP5.68
Rot. Bonds10

About N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide

N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166473746) has the molecular formula C35H34ClF7N8O4 and a molecular weight of 799.15 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
PubChem CID166473746
Molecular FormulaC35H34ClF7N8O4
Molecular Weight799.15 g/mol
Exact Mass798.23
IUPAC NameN-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide
SMILESCn1c(-c2ccc(-c3cn(CCOC(F)F)nc3C(F)(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1
InChIInChI=1S/C35H34ClF7N8O4/c1-48-26(23-5-4-21(27(37)28(23)38)24-18-51(14-15-55-34(39)40)47-29(24)35(41,42)43)17-45-30(48)31(52)46-20-2-3-22(25(36)16-20)33(54)50-12-10-49(11-13-50)32(53)19-6-8-44-9-7-19/h2-5,16-19,34,44H,6-15H2,1H3,(H,46,52)
InChIKeyBBVRFGPWQSELMR-UHFFFAOYSA-N
XLogP5.68
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.15
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide (CID 166473746) is N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is Cn1c(-c2ccc(-c3cn(CCOC(F)F)nc3C(F)(F)F)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is BBVRFGPWQSELMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClF7N8O4/c1-48-26(23-5-4-21(27(37)28(23)38)24-18-51(14-15-55-34(39)40)47-29(24)35(41,42)43)17-45-30(48)31(52)46-20-2-3-22(25(36)16-20)33(54)50-12-10-49(11-13-50)32(53)19-6-8-44-9-7-19/h2-5,16-19,34,44H,6-15H2,1H3,(H,46,52).
What are the key properties of N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide?
N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-5-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 799.15 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-[4-[1-[2-(difluoromethoxy)ethyl]-3-(trifluoromethyl)pyrazol-4-yl]-2,3-difluorophenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166473746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).