N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

C29H32Cl2F6N4O3 — CID 54511194

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(C[C@@H](CCN1CCC(N(CCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C29H32Cl2F6N4O3/c1-39(25(42)19-5-3-2-4-6-19)18-21(20-7-8-23(30)24(31)17-20)9-13-40-14-10-22(11-15-40)41(27(44)29(35,36)37)16-12-38-26(43)28(32,33)34/h2-8,17,21-22H,9-16,18H2,1H3,(H,38,43)/t21-/m1/s1
InChIKeyYJFVWVVVQRRXJG-OAQYLSRUSA-N
MW669.49 g/mol
LogP5.77
Rot. Bonds11

About N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 54511194) has the molecular formula C29H32Cl2F6N4O3 and a molecular weight of 669.49 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
PubChem CID54511194
Molecular FormulaC29H32Cl2F6N4O3
Molecular Weight669.49 g/mol
Exact Mass668.18
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
SMILESCN(C[C@@H](CCN1CCC(N(CCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIInChI=1S/C29H32Cl2F6N4O3/c1-39(25(42)19-5-3-2-4-6-19)18-21(20-7-8-23(30)24(31)17-20)9-13-40-14-10-22(11-15-40)41(27(44)29(35,36)37)16-12-38-26(43)28(32,33)34/h2-8,17,21-22H,9-16,18H2,1H3,(H,38,43)/t21-/m1/s1
InChIKeyYJFVWVVVQRRXJG-OAQYLSRUSA-N
XLogP5.77
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 54511194) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CN(C[C@@H](CCN1CCC(N(CCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is YJFVWVVVQRRXJG-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32Cl2F6N4O3/c1-39(25(42)19-5-3-2-4-6-19)18-21(20-7-8-23(30)24(31)17-20)9-13-40-14-10-22(11-15-40)41(27(44)29(35,36)37)16-12-38-26(43)28(32,33)34/h2-8,17,21-22H,9-16,18H2,1H3,(H,38,43)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 669.49 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 54511194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).