1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine

C25H31F3N2 — CID 99730997

IUPAC1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
SMILESCc1cccc(CN2C[C@H](CN3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C25H31F3N2/c1-19-7-5-8-20(13-19)15-30-17-22(16-29-11-3-2-4-12-29)24(18-30)21-9-6-10-23(14-21)25(26,27)28/h5-10,13-14,22,24H,2-4,11-12,15-18H2,1H3/t22-,24+/m0/s1
InChIKeyYGROLECMJXJYJV-LADGPHEKSA-N
MW416.53 g/mol
LogP5.72
Rot. Bonds5

About 1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine

1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine (PubChem CID 99730997) has the molecular formula C25H31F3N2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
PubChem CID99730997
Molecular FormulaC25H31F3N2
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
SMILESCc1cccc(CN2C[C@H](CN3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1
InChIInChI=1S/C25H31F3N2/c1-19-7-5-8-20(13-19)15-30-17-22(16-29-11-3-2-4-12-29)24(18-30)21-9-6-10-23(14-21)25(26,27)28/h5-10,13-14,22,24H,2-4,11-12,15-18H2,1H3/t22-,24+/m0/s1
InChIKeyYGROLECMJXJYJV-LADGPHEKSA-N
XLogP5.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine?
The IUPAC name of 1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine (CID 99730997) is 1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine.
What is the SMILES notation for 1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine?
The canonical SMILES for 1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine is Cc1cccc(CN2C[C@H](CN3CCCCC3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c1.
What is the InChIKey of 1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine?
The InChIKey is YGROLECMJXJYJV-LADGPHEKSA-N. The full InChI is InChI=1S/C25H31F3N2/c1-19-7-5-8-20(13-19)15-30-17-22(16-29-11-3-2-4-12-29)24(18-30)21-9-6-10-23(14-21)25(26,27)28/h5-10,13-14,22,24H,2-4,11-12,15-18H2,1H3/t22-,24+/m0/s1.
What are the key properties of 1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine?
1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine has a molecular weight of 416.53 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-1-[(3-methylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 99730997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).