N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

C35H40F3N3O2 — CID 44532893

IUPACN-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc2c(c1)c(C1CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC1)cn2C(C)C
InChIInChI=1S/C35H40F3N3O2/c1-24(2)41-23-32(31-22-30(43-3)14-15-33(31)41)27-16-20-40(21-17-27)19-5-4-18-39-34(42)28-8-6-25(7-9-28)26-10-12-29(13-11-26)35(36,37)38/h6-15,22-24,27H,4-5,16-21H2,1-3H3,(H,39,42)
InChIKeyYFTGOZHPVVRKAZ-UHFFFAOYSA-N
MW591.72 g/mol
LogP8.31
Rot. Bonds10

About N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 44532893) has the molecular formula C35H40F3N3O2 and a molecular weight of 591.72 g/mol. Its IUPAC name is N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID44532893
Molecular FormulaC35H40F3N3O2
Molecular Weight591.72 g/mol
Exact Mass591.31
IUPAC NameN-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc2c(c1)c(C1CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC1)cn2C(C)C
InChIInChI=1S/C35H40F3N3O2/c1-24(2)41-23-32(31-22-30(43-3)14-15-33(31)41)27-16-20-40(21-17-27)19-5-4-18-39-34(42)28-8-6-25(7-9-28)26-10-12-29(13-11-26)35(36,37)38/h6-15,22-24,27H,4-5,16-21H2,1-3H3,(H,39,42)
InChIKeyYFTGOZHPVVRKAZ-UHFFFAOYSA-N
XLogP8.31
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.72
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 44208891
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 44532893) is N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is COc1ccc2c(c1)c(C1CCN(CCCCNC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC1)cn2C(C)C.
What is the InChIKey of N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YFTGOZHPVVRKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N3O2/c1-24(2)41-23-32(31-22-30(43-3)14-15-33(31)41)27-16-20-40(21-17-27)19-5-4-18-39-34(42)28-8-6-25(7-9-28)26-10-12-29(13-11-26)35(36,37)38/h6-15,22-24,27H,4-5,16-21H2,1-3H3,(H,39,42).
What are the key properties of N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 591.72 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-methoxy-1-propan-2-ylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 44532893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).