N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide

C25H27BrF6N4O2 — CID 142744624

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1
InChIInChI=1S/C25H27BrF6N4O2/c26-21-11-16(1-2-22(21)38-20-3-5-33-6-4-20)15-35-7-9-36(10-8-35)23(37)34-19-13-17(24(27,28)29)12-18(14-19)25(30,31)32/h1-2,11-14,20,33H,3-10,15H2,(H,34,37)
InChIKeyOHSAEZBGMDEZEG-UHFFFAOYSA-N
MW609.41 g/mol
LogP5.97
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 142744624) has the molecular formula C25H27BrF6N4O2 and a molecular weight of 609.41 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID142744624
Molecular FormulaC25H27BrF6N4O2
Molecular Weight609.41 g/mol
Exact Mass608.12
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1
InChIInChI=1S/C25H27BrF6N4O2/c26-21-11-16(1-2-22(21)38-20-3-5-33-6-4-20)15-35-7-9-36(10-8-35)23(37)34-19-13-17(24(27,28)29)12-18(14-19)25(30,31)32/h1-2,11-14,20,33H,3-10,15H2,(H,34,37)
InChIKeyOHSAEZBGMDEZEG-UHFFFAOYSA-N
XLogP5.97
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.41
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide
CID 142744653
N-(2-bromo-4-methylphenyl)-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 142744619
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-[3-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]acetamide
CID 142727874
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]azetidine-1-carboxamide
CID 23140257
2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide
CID 142727883
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723
N-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]azetidine-1-carboxamide
CID 23140078
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide
CID 134156326
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 144942935
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 142747296
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 17087722
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide
CID 142727824

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide (CID 142744624) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is OHSAEZBGMDEZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF6N4O2/c26-21-11-16(1-2-22(21)38-20-3-5-33-6-4-20)15-35-7-9-36(10-8-35)23(37)34-19-13-17(24(27,28)29)12-18(14-19)25(30,31)32/h1-2,11-14,20,33H,3-10,15H2,(H,34,37).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 609.41 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 142744624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).