oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate

C29H26ClF4N5O5 — CID 135698216

IUPACoxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(-c2cn[nH]c2-c2c[nH]c(C(=O)NC(CO)c3ccc(F)c(Cl)c3)c2)cc1C(F)(F)F)OC1CCOC1
InChIInChI=1S/C29H26ClF4N5O5/c30-22-8-16(3-4-23(22)31)25(13-40)38-27(41)24-9-18(11-35-24)26-20(12-37-39-26)15-1-2-17(21(7-15)29(32,33)34)10-36-28(42)44-19-5-6-43-14-19/h1-4,7-9,11-12,19,25,35,40H,5-6,10,13-14H2,(H,36,42)(H,37,39)(H,38,41)
InChIKeyHCTRRNHFLFPFAA-UHFFFAOYSA-N
MW636.00 g/mol
LogP5.36
Rot. Bonds9

About oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate

oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 135698216) has the molecular formula C29H26ClF4N5O5 and a molecular weight of 636.00 g/mol. Its IUPAC name is oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID135698216
Molecular FormulaC29H26ClF4N5O5
Molecular Weight636.00 g/mol
Exact Mass635.16
IUPAC Nameoxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(-c2cn[nH]c2-c2c[nH]c(C(=O)NC(CO)c3ccc(F)c(Cl)c3)c2)cc1C(F)(F)F)OC1CCOC1
InChIInChI=1S/C29H26ClF4N5O5/c30-22-8-16(3-4-23(22)31)25(13-40)38-27(41)24-9-18(11-35-24)26-20(12-37-39-26)15-1-2-17(21(7-15)29(32,33)34)10-36-28(42)44-19-5-6-43-14-19/h1-4,7-9,11-12,19,25,35,40H,5-6,10,13-14H2,(H,36,42)(H,37,39)(H,38,41)
InChIKeyHCTRRNHFLFPFAA-UHFFFAOYSA-N
XLogP5.36
TPSA141.36 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.00
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate (CID 135698216) is oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate is O=C(NCc1ccc(-c2cn[nH]c2-c2c[nH]c(C(=O)NC(CO)c3ccc(F)c(Cl)c3)c2)cc1C(F)(F)F)OC1CCOC1.
What is the InChIKey of oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is HCTRRNHFLFPFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF4N5O5/c30-22-8-16(3-4-23(22)31)25(13-40)38-27(41)24-9-18(11-35-24)26-20(12-37-39-26)15-1-2-17(21(7-15)29(32,33)34)10-36-28(42)44-19-5-6-43-14-19/h1-4,7-9,11-12,19,25,35,40H,5-6,10,13-14H2,(H,36,42)(H,37,39)(H,38,41).
What are the key properties of oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate?
oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 636.00 g/mol, XLogP of 5.36, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[[4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 135698216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).