N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine

C29H33F3N4O2 — CID 123175116

IUPACN-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine
SMILESFC(F)(F)c1cc(NC2CCNCC2)ccc1Oc1ccc(Oc2ccc(NC3CCCNC3)cc2)cc1
InChIInChI=1S/C29H33F3N4O2/c30-29(31,32)27-18-22(35-21-13-16-33-17-14-21)5-12-28(27)38-26-10-8-25(9-11-26)37-24-6-3-20(4-7-24)36-23-2-1-15-34-19-23/h3-12,18,21,23,33-36H,1-2,13-17,19H2
InChIKeyFBVQQSTZWUDXRN-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.62
Rot. Bonds8

About N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine

N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine (PubChem CID 123175116) has the molecular formula C29H33F3N4O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine.

Molecular Properties

Compound NameN-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine
PubChem CID123175116
Molecular FormulaC29H33F3N4O2
Molecular Weight526.60 g/mol
Exact Mass526.26
IUPAC NameN-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine
SMILESFC(F)(F)c1cc(NC2CCNCC2)ccc1Oc1ccc(Oc2ccc(NC3CCCNC3)cc2)cc1
InChIInChI=1S/C29H33F3N4O2/c30-29(31,32)27-18-22(35-21-13-16-33-17-14-21)5-12-28(27)38-26-10-8-25(9-11-26)37-24-6-3-20(4-7-24)36-23-2-1-15-34-19-23/h3-12,18,21,23,33-36H,1-2,13-17,19H2
InChIKeyFBVQQSTZWUDXRN-UHFFFAOYSA-N
XLogP6.62
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine?
The IUPAC name of N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine (CID 123175116) is N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine.
What is the SMILES notation for N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine?
The canonical SMILES for N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine is FC(F)(F)c1cc(NC2CCNCC2)ccc1Oc1ccc(Oc2ccc(NC3CCCNC3)cc2)cc1.
What is the InChIKey of N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine?
The InChIKey is FBVQQSTZWUDXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O2/c30-29(31,32)27-18-22(35-21-13-16-33-17-14-21)5-12-28(27)38-26-10-8-25(9-11-26)37-24-6-3-20(4-7-24)36-23-2-1-15-34-19-23/h3-12,18,21,23,33-36H,1-2,13-17,19H2.
What are the key properties of N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine?
N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine has a molecular weight of 526.60 g/mol, XLogP of 6.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine is sourced from PubChem (CID 123175116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).