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

C29H32F3N3O — CID 51035129

IUPAC(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
SMILESN[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C29H32F3N3O/c30-29(31,32)23-9-6-21(7-10-23)26-16-22(8-11-28(26)36-19-20-4-2-1-3-5-20)25-17-27(25)34-13-15-35-14-12-24(33)18-35/h1-11,16,24-25,27,34H,12-15,17-19,33H2/t24-,25+,27-/m1/s1
InChIKeyUKGARUUHGKZAJC-CMTIAEDTSA-N
MW495.59 g/mol
LogP5.43
Rot. Bonds9

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

(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine (PubChem CID 51035129) has the molecular formula C29H32F3N3O and a molecular weight of 495.59 g/mol. Its IUPAC name is (3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
PubChem CID51035129
Molecular FormulaC29H32F3N3O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC Name(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine
SMILESN[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c2)C1
InChIInChI=1S/C29H32F3N3O/c30-29(31,32)23-9-6-21(7-10-23)26-16-22(8-11-28(26)36-19-20-4-2-1-3-5-20)25-17-27(25)34-13-15-35-14-12-24(33)18-35/h1-11,16,24-25,27,34H,12-15,17-19,33H2/t24-,25+,27-/m1/s1
InChIKeyUKGARUUHGKZAJC-CMTIAEDTSA-N
XLogP5.43
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine (CID 51035129) is (3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine is N[C@@H]1CCN(CCN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c2)C1.
What is the InChIKey of (3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
The InChIKey is UKGARUUHGKZAJC-CMTIAEDTSA-N. The full InChI is InChI=1S/C29H32F3N3O/c30-29(31,32)23-9-6-21(7-10-23)26-16-22(8-11-28(26)36-19-20-4-2-1-3-5-20)25-17-27(25)34-13-15-35-14-12-24(33)18-35/h1-11,16,24-25,27,34H,12-15,17-19,33H2/t24-,25+,27-/m1/s1.
What are the key properties of (3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine?
(3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine has a molecular weight of 495.59 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[[(1R,2S)-2-[4-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 51035129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).