1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile

C39H44F3N3O4 — CID 143434910

IUPAC1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile
SMILESCOc1cc(CCCCc2ccccc2)cc(OC)c1OC1CCN(CC(O)(c2cn(CC3CC3)c3cc(C#N)ccc23)C(F)(F)F)CC1
InChIInChI=1S/C39H44F3N3O4/c1-47-35-21-29(11-7-6-10-27-8-4-3-5-9-27)22-36(48-2)37(35)49-31-16-18-44(19-17-31)26-38(46,39(40,41)42)33-25-45(24-28-12-13-28)34-20-30(23-43)14-15-32(33)34/h3-5,8-9,14-15,20-22,25,28,31,46H,6-7,10-13,16-19,24,26H2,1-2H3
InChIKeyZRHYPWRCSBMGQS-UHFFFAOYSA-N
MW675.79 g/mol
LogP7.80
Rot. Bonds14

About 1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile

1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile (PubChem CID 143434910) has the molecular formula C39H44F3N3O4 and a molecular weight of 675.79 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile
PubChem CID143434910
Molecular FormulaC39H44F3N3O4
Molecular Weight675.79 g/mol
Exact Mass675.33
IUPAC Name1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile
SMILESCOc1cc(CCCCc2ccccc2)cc(OC)c1OC1CCN(CC(O)(c2cn(CC3CC3)c3cc(C#N)ccc23)C(F)(F)F)CC1
InChIInChI=1S/C39H44F3N3O4/c1-47-35-21-29(11-7-6-10-27-8-4-3-5-9-27)22-36(48-2)37(35)49-31-16-18-44(19-17-31)26-38(46,39(40,41)42)33-25-45(24-28-12-13-28)34-20-30(23-43)14-15-32(33)34/h3-5,8-9,14-15,20-22,25,28,31,46H,6-7,10-13,16-19,24,26H2,1-2H3
InChIKeyZRHYPWRCSBMGQS-UHFFFAOYSA-N
XLogP7.80
TPSA79.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile?
The IUPAC name of 1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile (CID 143434910) is 1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile is COc1cc(CCCCc2ccccc2)cc(OC)c1OC1CCN(CC(O)(c2cn(CC3CC3)c3cc(C#N)ccc23)C(F)(F)F)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile?
The InChIKey is ZRHYPWRCSBMGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3N3O4/c1-47-35-21-29(11-7-6-10-27-8-4-3-5-9-27)22-36(48-2)37(35)49-31-16-18-44(19-17-31)26-38(46,39(40,41)42)33-25-45(24-28-12-13-28)34-20-30(23-43)14-15-32(33)34/h3-5,8-9,14-15,20-22,25,28,31,46H,6-7,10-13,16-19,24,26H2,1-2H3.
What are the key properties of 1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile?
1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile has a molecular weight of 675.79 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[3-[4-[2,6-dimethoxy-4-(4-phenylbutyl)phenoxy]piperidin-1-yl]-1,1,1-trifluoro-2-hydroxypropan-2-yl]indole-6-carbonitrile is sourced from PubChem (CID 143434910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).