(2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine

C22H35F6N3 — CID 24792588

IUPAC(2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine
SMILESCCC[C@H](CN[C@@H](CNC)[C@H](C)CC)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H35F6N3/c1-5-7-19(13-31-20(14-29-4)15(3)6-2)30-9-8-16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h10-12,15,19-20,29-31H,5-9,13-14H2,1-4H3/t15-,19-,20+/m1/s1
InChIKeyAXLWFHULRPHJTF-YSGRDPCXSA-N
MW455.53 g/mol
LogP5.25
Rot. Bonds13

About (2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine

(2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine (PubChem CID 24792588) has the molecular formula C22H35F6N3 and a molecular weight of 455.53 g/mol. Its IUPAC name is (2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine.

Molecular Properties

Compound Name(2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine
PubChem CID24792588
Molecular FormulaC22H35F6N3
Molecular Weight455.53 g/mol
Exact Mass455.27
IUPAC Name(2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine
SMILESCCC[C@H](CN[C@@H](CNC)[C@H](C)CC)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H35F6N3/c1-5-7-19(13-31-20(14-29-4)15(3)6-2)30-9-8-16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h10-12,15,19-20,29-31H,5-9,13-14H2,1-4H3/t15-,19-,20+/m1/s1
InChIKeyAXLWFHULRPHJTF-YSGRDPCXSA-N
XLogP5.25
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine?
The IUPAC name of (2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine (CID 24792588) is (2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine.
What is the SMILES notation for (2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine?
The canonical SMILES for (2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine is CCC[C@H](CN[C@@H](CNC)[C@H](C)CC)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine?
The InChIKey is AXLWFHULRPHJTF-YSGRDPCXSA-N. The full InChI is InChI=1S/C22H35F6N3/c1-5-7-19(13-31-20(14-29-4)15(3)6-2)30-9-8-16-10-17(21(23,24)25)12-18(11-16)22(26,27)28/h10-12,15,19-20,29-31H,5-9,13-14H2,1-4H3/t15-,19-,20+/m1/s1.
What are the key properties of (2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine?
(2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine has a molecular weight of 455.53 g/mol, XLogP of 5.25, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-N-[(2R)-2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine is sourced from PubChem (CID 24792588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).