N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide

C31H37F3N4O2 — CID 87738206

IUPACN-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
SMILESCc1ccc(N(C=O)N(C)CCN(C)C)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C31H37F3N4O2/c1-22-5-8-25(38(21-39)36(4)16-15-35(2)3)17-27(22)24-11-13-37(14-12-24)20-23-6-9-26(10-7-23)40-31-19-29(33)28(32)18-30(31)34/h5-10,17-19,21,24H,11-16,20H2,1-4H3
InChIKeyDVZPBEPCFDAQCC-UHFFFAOYSA-N
MW554.66 g/mol
LogP5.96
Rot. Bonds11

About N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide

N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide (PubChem CID 87738206) has the molecular formula C31H37F3N4O2 and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
PubChem CID87738206
Molecular FormulaC31H37F3N4O2
Molecular Weight554.66 g/mol
Exact Mass554.29
IUPAC NameN-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
SMILESCc1ccc(N(C=O)N(C)CCN(C)C)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C31H37F3N4O2/c1-22-5-8-25(38(21-39)36(4)16-15-35(2)3)17-27(22)24-11-13-37(14-12-24)20-23-6-9-26(10-7-23)40-31-19-29(33)28(32)18-30(31)34/h5-10,17-19,21,24H,11-16,20H2,1-4H3
InChIKeyDVZPBEPCFDAQCC-UHFFFAOYSA-N
XLogP5.96
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide?
The IUPAC name of N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide (CID 87738206) is N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide is Cc1ccc(N(C=O)N(C)CCN(C)C)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1.
What is the InChIKey of N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide?
The InChIKey is DVZPBEPCFDAQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O2/c1-22-5-8-25(38(21-39)36(4)16-15-35(2)3)17-27(22)24-11-13-37(14-12-24)20-23-6-9-26(10-7-23)40-31-19-29(33)28(32)18-30(31)34/h5-10,17-19,21,24H,11-16,20H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide?
N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide has a molecular weight of 554.66 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide is sourced from PubChem (CID 87738206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).