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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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).