N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide

C29H39F3N4O2 — CID 11555572

IUPACN,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=O)CC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1
InChIInChI=1S/C29H39F3N4O2/c1-3-34(4-2)28(38)24-6-5-14-36(21-24)27(37)18-22-11-15-33(16-12-22)19-23-13-17-35(20-23)26-9-7-25(8-10-26)29(30,31)32/h7-10,13,17,20,22,24H,3-6,11-12,14-16,18-19,21H2,1-2H3
InChIKeyZSCCDIZJMUBHJP-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.21
Rot. Bonds8

About N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide

N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide (PubChem CID 11555572) has the molecular formula C29H39F3N4O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide
PubChem CID11555572
Molecular FormulaC29H39F3N4O2
Molecular Weight532.65 g/mol
Exact Mass532.30
IUPAC NameN,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(C(=O)CC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1
InChIInChI=1S/C29H39F3N4O2/c1-3-34(4-2)28(38)24-6-5-14-36(21-24)27(37)18-22-11-15-33(16-12-22)19-23-13-17-35(20-23)26-9-7-25(8-10-26)29(30,31)32/h7-10,13,17,20,22,24H,3-6,11-12,14-16,18-19,21H2,1-2H3
InChIKeyZSCCDIZJMUBHJP-UHFFFAOYSA-N
XLogP5.21
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide (CID 11555572) is N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(C(=O)CC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)C1.
What is the InChIKey of N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide?
The InChIKey is ZSCCDIZJMUBHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N4O2/c1-3-34(4-2)28(38)24-6-5-14-36(21-24)27(37)18-22-11-15-33(16-12-22)19-23-13-17-35(20-23)26-9-7-25(8-10-26)29(30,31)32/h7-10,13,17,20,22,24H,3-6,11-12,14-16,18-19,21H2,1-2H3.
What are the key properties of N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide?
N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[2-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 11555572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).