3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol

C33H27ClF6N2O2 — CID 174788919

IUPAC3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol
SMILESOCC1CCC1C1=NC=CC=CC1(O)c1ccc(C2=NCC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C33H27ClF6N2O2/c34-22-14-20(13-21(15-22)32(35,36)37)30(33(38,39)40)16-28(42-18-30)26-9-10-27(25-6-2-1-5-24(25)26)31(44)11-3-4-12-41-29(31)23-8-7-19(23)17-43/h1-6,9-15,19,23,43-44H,7-8,16-18H2
InChIKeyVBAUPNCDVLBJPP-UHFFFAOYSA-N
MW633.03 g/mol
LogP7.94
Rot. Bonds5

About 3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol

3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol (PubChem CID 174788919) has the molecular formula C33H27ClF6N2O2 and a molecular weight of 633.03 g/mol. Its IUPAC name is 3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol.

Molecular Properties

Compound Name3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol
PubChem CID174788919
Molecular FormulaC33H27ClF6N2O2
Molecular Weight633.03 g/mol
Exact Mass632.17
IUPAC Name3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol
SMILESOCC1CCC1C1=NC=CC=CC1(O)c1ccc(C2=NCC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C33H27ClF6N2O2/c34-22-14-20(13-21(15-22)32(35,36)37)30(33(38,39)40)16-28(42-18-30)26-9-10-27(25-6-2-1-5-24(25)26)31(44)11-3-4-12-41-29(31)23-8-7-19(23)17-43/h1-6,9-15,19,23,43-44H,7-8,16-18H2
InChIKeyVBAUPNCDVLBJPP-UHFFFAOYSA-N
XLogP7.94
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.03
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol with MolForge

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Related Compounds

{4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]naphthalen-1-yl}methanol
CID 58092107

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol?
The IUPAC name of 3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol (CID 174788919) is 3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol.
What is the SMILES notation for 3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol?
The canonical SMILES for 3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol is OCC1CCC1C1=NC=CC=CC1(O)c1ccc(C2=NCC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of 3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol?
The InChIKey is VBAUPNCDVLBJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF6N2O2/c34-22-14-20(13-21(15-22)32(35,36)37)30(33(38,39)40)16-28(42-18-30)26-9-10-27(25-6-2-1-5-24(25)26)31(44)11-3-4-12-41-29(31)23-8-7-19(23)17-43/h1-6,9-15,19,23,43-44H,7-8,16-18H2.
What are the key properties of 3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol?
3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol has a molecular weight of 633.03 g/mol, XLogP of 7.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-chloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]naphthalen-1-yl]-2-[2-(hydroxymethyl)cyclobutyl]azepin-3-ol is sourced from PubChem (CID 174788919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).