(2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine

C25H42F3N3 — CID 24792600

IUPAC(2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine
SMILESCNC[C@@H](CC1CCCCC1)NC[C@H](CC(C)C)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H42F3N3/c1-19(2)14-23(18-31-24(17-29-3)16-20-8-5-4-6-9-20)30-13-12-21-10-7-11-22(15-21)25(26,27)28/h7,10-11,15,19-20,23-24,29-31H,4-6,8-9,12-14,16-18H2,1-3H3/t23-,24+/m0/s1
InChIKeyAHJHRBOTDGSVSL-BJKOFHAPSA-N
MW441.63 g/mol
LogP5.40
Rot. Bonds13

About (2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine

(2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine (PubChem CID 24792600) has the molecular formula C25H42F3N3 and a molecular weight of 441.63 g/mol. Its IUPAC name is (2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine
PubChem CID24792600
Molecular FormulaC25H42F3N3
Molecular Weight441.63 g/mol
Exact Mass441.33
IUPAC Name(2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine
SMILESCNC[C@@H](CC1CCCCC1)NC[C@H](CC(C)C)NCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H42F3N3/c1-19(2)14-23(18-31-24(17-29-3)16-20-8-5-4-6-9-20)30-13-12-21-10-7-11-22(15-21)25(26,27)28/h7,10-11,15,19-20,23-24,29-31H,4-6,8-9,12-14,16-18H2,1-3H3/t23-,24+/m0/s1
InChIKeyAHJHRBOTDGSVSL-BJKOFHAPSA-N
XLogP5.40
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine?
The IUPAC name of (2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine (CID 24792600) is (2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine is CNC[C@@H](CC1CCCCC1)NC[C@H](CC(C)C)NCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine?
The InChIKey is AHJHRBOTDGSVSL-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H42F3N3/c1-19(2)14-23(18-31-24(17-29-3)16-20-8-5-4-6-9-20)30-13-12-21-10-7-11-22(15-21)25(26,27)28/h7,10-11,15,19-20,23-24,29-31H,4-6,8-9,12-14,16-18H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of (2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine?
(2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine has a molecular weight of 441.63 g/mol, XLogP of 5.40, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]-4-methyl-2-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pentane-1,2-diamine is sourced from PubChem (CID 24792600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).