N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide

C43H44Cl2F6N4O2 — CID 15513287

IUPACN-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCN([C@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](Cc3ccccc3)C2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C43H44Cl2F6N4O2/c1-52(40(56)30-10-6-3-7-11-30)28-32(31-12-13-38(44)39(45)25-31)14-16-53-18-20-54(21-19-53)36-15-17-55(37(27-36)22-29-8-4-2-5-9-29)41(57)33-23-34(42(46,47)48)26-35(24-33)43(49,50)51/h2-13,23-26,32,36-37H,14-22,27-28H2,1H3/t32?,36-,37-/m0/s1
InChIKeyWKCONBKFKDMUPK-HNNLUAMWSA-N
MW833.75 g/mol
LogP9.81
Rot. Bonds11

About N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide

N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (PubChem CID 15513287) has the molecular formula C43H44Cl2F6N4O2 and a molecular weight of 833.75 g/mol. Its IUPAC name is N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
PubChem CID15513287
Molecular FormulaC43H44Cl2F6N4O2
Molecular Weight833.75 g/mol
Exact Mass832.27
IUPAC NameN-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
SMILESCN(CC(CCN1CCN([C@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](Cc3ccccc3)C2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C43H44Cl2F6N4O2/c1-52(40(56)30-10-6-3-7-11-30)28-32(31-12-13-38(44)39(45)25-31)14-16-53-18-20-54(21-19-53)36-15-17-55(37(27-36)22-29-8-4-2-5-9-29)41(57)33-23-34(42(46,47)48)26-35(24-33)43(49,50)51/h2-13,23-26,32,36-37H,14-22,27-28H2,1H3/t32?,36-,37-/m0/s1
InChIKeyWKCONBKFKDMUPK-HNNLUAMWSA-N
XLogP9.81
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.75
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The IUPAC name of N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide (CID 15513287) is N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is CN(CC(CCN1CCN([C@H]2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](Cc3ccccc3)C2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
The InChIKey is WKCONBKFKDMUPK-HNNLUAMWSA-N. The full InChI is InChI=1S/C43H44Cl2F6N4O2/c1-52(40(56)30-10-6-3-7-11-30)28-32(31-12-13-38(44)39(45)25-31)14-16-53-18-20-54(21-19-53)36-15-17-55(37(27-36)22-29-8-4-2-5-9-29)41(57)33-23-34(42(46,47)48)26-35(24-33)43(49,50)51/h2-13,23-26,32,36-37H,14-22,27-28H2,1H3/t32?,36-,37-/m0/s1.
What are the key properties of N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide?
N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide has a molecular weight of 833.75 g/mol, XLogP of 9.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2S,4S)-2-benzyl-1-[3,5-bis(trifluoromethyl)benzoyl]piperidin-4-yl]piperazin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 15513287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).