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

C26H32F3N3 — CID 90396969

IUPAC(3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine
SMILESN[C@@H]1CCN(C2CCC(N[C@H]3C[C@@H]3c3ccc(-c4cccc(C(F)(F)F)c4)cc3)CC2)C1
InChIInChI=1S/C26H32F3N3/c27-26(28,29)20-3-1-2-19(14-20)17-4-6-18(7-5-17)24-15-25(24)31-22-8-10-23(11-9-22)32-13-12-21(30)16-32/h1-7,14,21-25,31H,8-13,15-16,30H2/t21-,22?,23?,24-,25+/m1/s1
InChIKeyOBFLQJNFWHPASQ-HJGXUNPXSA-N
MW443.56 g/mol
LogP5.16
Rot. Bonds5

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

(3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine (PubChem CID 90396969) has the molecular formula C26H32F3N3 and a molecular weight of 443.56 g/mol. Its IUPAC name is (3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine
PubChem CID90396969
Molecular FormulaC26H32F3N3
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC Name(3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine
SMILESN[C@@H]1CCN(C2CCC(N[C@H]3C[C@@H]3c3ccc(-c4cccc(C(F)(F)F)c4)cc3)CC2)C1
InChIInChI=1S/C26H32F3N3/c27-26(28,29)20-3-1-2-19(14-20)17-4-6-18(7-5-17)24-15-25(24)31-22-8-10-23(11-9-22)32-13-12-21(30)16-32/h1-7,14,21-25,31H,8-13,15-16,30H2/t21-,22?,23?,24-,25+/m1/s1
InChIKeyOBFLQJNFWHPASQ-HJGXUNPXSA-N
XLogP5.16
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine (CID 90396969) is (3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine is N[C@@H]1CCN(C2CCC(N[C@H]3C[C@@H]3c3ccc(-c4cccc(C(F)(F)F)c4)cc3)CC2)C1.
What is the InChIKey of (3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine?
The InChIKey is OBFLQJNFWHPASQ-HJGXUNPXSA-N. The full InChI is InChI=1S/C26H32F3N3/c27-26(28,29)20-3-1-2-19(14-20)17-4-6-18(7-5-17)24-15-25(24)31-22-8-10-23(11-9-22)32-13-12-21(30)16-32/h1-7,14,21-25,31H,8-13,15-16,30H2/t21-,22?,23?,24-,25+/m1/s1.
What are the key properties of (3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine?
(3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine has a molecular weight of 443.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]cyclohexyl]pyrrolidin-3-amine is sourced from PubChem (CID 90396969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).