[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

C26H35F6N3O2 — CID 11577400

IUPAC[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C26H35F6N3O2/c1-17(2)24(6-3-21(16-24)33-20-4-11-37-12-5-20)23(36)35-9-7-34(8-10-35)22-14-18(25(27,28)29)13-19(15-22)26(30,31)32/h13-15,17,20-21,33H,3-12,16H2,1-2H3/t21-,24+/m1/s1
InChIKeyIYACXQPOWBHIOU-QPPBQGQZSA-N
MW535.57 g/mol
LogP5.34
Rot. Bonds5

About [4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone

[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (PubChem CID 11577400) has the molecular formula C26H35F6N3O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
PubChem CID11577400
Molecular FormulaC26H35F6N3O2
Molecular Weight535.57 g/mol
Exact Mass535.26
IUPAC Name[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1
InChIInChI=1S/C26H35F6N3O2/c1-17(2)24(6-3-21(16-24)33-20-4-11-37-12-5-20)23(36)35-9-7-34(8-10-35)22-14-18(25(27,28)29)13-19(15-22)26(30,31)32/h13-15,17,20-21,33H,3-12,16H2,1-2H3/t21-,24+/m1/s1
InChIKeyIYACXQPOWBHIOU-QPPBQGQZSA-N
XLogP5.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone (CID 11577400) is [4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone is CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC[C@@H](NC2CCOCC2)C1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is IYACXQPOWBHIOU-QPPBQGQZSA-N. The full InChI is InChI=1S/C26H35F6N3O2/c1-17(2)24(6-3-21(16-24)33-20-4-11-37-12-5-20)23(36)35-9-7-34(8-10-35)22-14-18(25(27,28)29)13-19(15-22)26(30,31)32/h13-15,17,20-21,33H,3-12,16H2,1-2H3/t21-,24+/m1/s1.
What are the key properties of [4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone?
[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 535.57 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 11577400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).