(3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine

C22H26F3N3 — CID 67064941

IUPAC(3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(-c3ccccc3)cc2C(F)(F)F)C1
InChIInChI=1S/C22H26F3N3/c23-22(24,25)20-12-16(15-4-2-1-3-5-15)6-7-18(20)19-13-21(19)27-9-11-28-10-8-17(26)14-28/h1-7,12,17,19,21,27H,8-11,13-14,26H2/t17-,19-,21+/m0/s1
InChIKeyGLZJPIMYVOKGDH-HFSMHLIXSA-N
MW389.47 g/mol
LogP3.85
Rot. Bonds6

About (3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine

(3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine (PubChem CID 67064941) has the molecular formula C22H26F3N3 and a molecular weight of 389.47 g/mol. Its IUPAC name is (3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
PubChem CID67064941
Molecular FormulaC22H26F3N3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name(3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
SMILESN[C@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(-c3ccccc3)cc2C(F)(F)F)C1
InChIInChI=1S/C22H26F3N3/c23-22(24,25)20-12-16(15-4-2-1-3-5-15)6-7-18(20)19-13-21(19)27-9-11-28-10-8-17(26)14-28/h1-7,12,17,19,21,27H,8-11,13-14,26H2/t17-,19-,21+/m0/s1
InChIKeyGLZJPIMYVOKGDH-HFSMHLIXSA-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 (3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine (CID 67064941) is (3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine is N[C@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(-c3ccccc3)cc2C(F)(F)F)C1.
What is the InChIKey of (3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
The InChIKey is GLZJPIMYVOKGDH-HFSMHLIXSA-N. The full InChI is InChI=1S/C22H26F3N3/c23-22(24,25)20-12-16(15-4-2-1-3-5-15)6-7-18(20)19-13-21(19)27-9-11-28-10-8-17(26)14-28/h1-7,12,17,19,21,27H,8-11,13-14,26H2/t17-,19-,21+/m0/s1.
What are the key properties of (3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
(3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)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 (3S)-1-[2-[[(1R,2S)-2-[4-phenyl-2-(trifluoromethyl)phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 67064941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).