(3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine

C22H26F3N3 — CID 126485682

IUPAC(3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
SMILESN[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccccc2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H26F3N3/c23-22(24,25)16-5-3-4-15(12-16)18-6-1-2-7-19(18)20-13-21(20)27-9-11-28-10-8-17(26)14-28/h1-7,12,17,20-21,27H,8-11,13-14,26H2/t17-,20+,21-/m1/s1
InChIKeyAEELWXRLHWKMKI-JRGCBEDISA-N
MW389.47 g/mol
LogP3.85
Rot. Bonds6

About (3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine

(3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine (PubChem CID 126485682) has the molecular formula C22H26F3N3 and a molecular weight of 389.47 g/mol. Its IUPAC name is (3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
PubChem CID126485682
Molecular FormulaC22H26F3N3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name(3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
SMILESN[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccccc2-c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H26F3N3/c23-22(24,25)16-5-3-4-15(12-16)18-6-1-2-7-19(18)20-13-21(20)27-9-11-28-10-8-17(26)14-28/h1-7,12,17,20-21,27H,8-11,13-14,26H2/t17-,20+,21-/m1/s1
InChIKeyAEELWXRLHWKMKI-JRGCBEDISA-N
XLogP3.85
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine (CID 126485682) is (3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine is N[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccccc2-c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
The InChIKey is AEELWXRLHWKMKI-JRGCBEDISA-N. The full InChI is InChI=1S/C22H26F3N3/c23-22(24,25)16-5-3-4-15(12-16)18-6-1-2-7-19(18)20-13-21(20)27-9-11-28-10-8-17(26)14-28/h1-7,12,17,20-21,27H,8-11,13-14,26H2/t17-,20+,21-/m1/s1.
What are the key properties of (3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
(3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine has a molecular weight of 389.47 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[[(1R,2S)-2-[2-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 126485682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).