N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C22H32F6N4O2 — CID 130215982

IUPACN-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCN(C)CCCNCC(=O)N1CCC(CNC(=O)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)CC1
InChIInChI=1S/C22H32F6N4O2/c1-31(2)7-3-6-29-14-19(33)32-8-4-15(5-9-32)13-30-20(34)16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h10,12,15-16,29H,3-9,11,13-14H2,1-2H3,(H,30,34)
InChIKeyDDCRGFRXYGNSQP-UHFFFAOYSA-N
MW498.51 g/mol
LogP2.88
Rot. Bonds9

About N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 130215982) has the molecular formula C22H32F6N4O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID130215982
Molecular FormulaC22H32F6N4O2
Molecular Weight498.51 g/mol
Exact Mass498.24
IUPAC NameN-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESCN(C)CCCNCC(=O)N1CCC(CNC(=O)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)CC1
InChIInChI=1S/C22H32F6N4O2/c1-31(2)7-3-6-29-14-19(33)32-8-4-15(5-9-32)13-30-20(34)16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h10,12,15-16,29H,3-9,11,13-14H2,1-2H3,(H,30,34)
InChIKeyDDCRGFRXYGNSQP-UHFFFAOYSA-N
XLogP2.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 130215982) is N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is CN(C)CCCNCC(=O)N1CCC(CNC(=O)C2C=C(C(F)(F)F)C=C(C(F)(F)F)C2)CC1.
What is the InChIKey of N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is DDCRGFRXYGNSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F6N4O2/c1-31(2)7-3-6-29-14-19(33)32-8-4-15(5-9-32)13-30-20(34)16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h10,12,15-16,29H,3-9,11,13-14H2,1-2H3,(H,30,34).
What are the key properties of N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[3-(dimethylamino)propylamino]acetyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 130215982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).