N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C31H31Cl2F3N4O2 — CID 10394084

IUPACN-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C31H31Cl2F3N4O2/c1-39(28(41)22-6-5-9-25(18-22)30(37-38-30)31(34,35)36)20-23(21-10-11-26(32)27(33)19-21)12-15-40-16-13-29(42,14-17-40)24-7-3-2-4-8-24/h2-11,18-19,23,42H,12-17,20H2,1H3
InChIKeyBEEQXPRIGOACQA-UHFFFAOYSA-N
MW619.52 g/mol
LogP7.40
Rot. Bonds9

About N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 10394084) has the molecular formula C31H31Cl2F3N4O2 and a molecular weight of 619.52 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide
PubChem CID10394084
Molecular FormulaC31H31Cl2F3N4O2
Molecular Weight619.52 g/mol
Exact Mass618.18
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide
SMILESCN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(C2(C(F)(F)F)N=N2)c1
InChIInChI=1S/C31H31Cl2F3N4O2/c1-39(28(41)22-6-5-9-25(18-22)30(37-38-30)31(34,35)36)20-23(21-10-11-26(32)27(33)19-21)12-15-40-16-13-29(42,14-17-40)24-7-3-2-4-8-24/h2-11,18-19,23,42H,12-17,20H2,1H3
InChIKeyBEEQXPRIGOACQA-UHFFFAOYSA-N
XLogP7.40
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.52
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 10394084) is N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide is CN(CC(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc(C2(C(F)(F)F)N=N2)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
The InChIKey is BEEQXPRIGOACQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2F3N4O2/c1-39(28(41)22-6-5-9-25(18-22)30(37-38-30)31(34,35)36)20-23(21-10-11-26(32)27(33)19-21)12-15-40-16-13-29(42,14-17-40)24-7-3-2-4-8-24/h2-11,18-19,23,42H,12-17,20H2,1H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide?
N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 619.52 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butyl]-N-methyl-3-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 10394084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).