2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine

C22H21F3N2S — CID 175208732

IUPAC2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine
SMILESCc1cc(-c2ccsc2[C@H]2CN(C)C[C@@H]2c2ccccc2C(F)(F)F)ccn1
InChIInChI=1S/C22H21F3N2S/c1-14-11-15(7-9-26-14)16-8-10-28-21(16)19-13-27(2)12-18(19)17-5-3-4-6-20(17)22(23,24)25/h3-11,18-19H,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyZBBDUVLVDPILLW-MOPGFXCFSA-N
MW402.49 g/mol
LogP5.95
Rot. Bonds3

About 2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine

2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine (PubChem CID 175208732) has the molecular formula C22H21F3N2S and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine.

Molecular Properties

Compound Name2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine
PubChem CID175208732
Molecular FormulaC22H21F3N2S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine
SMILESCc1cc(-c2ccsc2[C@H]2CN(C)C[C@@H]2c2ccccc2C(F)(F)F)ccn1
InChIInChI=1S/C22H21F3N2S/c1-14-11-15(7-9-26-14)16-8-10-28-21(16)19-13-27(2)12-18(19)17-5-3-4-6-20(17)22(23,24)25/h3-11,18-19H,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyZBBDUVLVDPILLW-MOPGFXCFSA-N
XLogP5.95
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-4-pyridinyl)-N-[(3S,4R)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1-tritylpyrazolo[4,3-c]pyridine-6-carboxamide
CID 140898498
1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 118271900
1-(2-bromocyclopropyl)-2-(trifluoromethyl)benzene
CID 130539881
1-(2-methylcyclobutyl)-2-(trifluoromethyl)benzene
CID 118593677
N-[1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135306823
N-[(3R,4S)-1-(2-hydroxy-2-methylpropyl)-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135306867
7-methyl-3-(2-methyl-4-pyridinyl)-5-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 123756240
2-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]pyridine
CID 126582882
2-chloro-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine;methane;3-methoxy-4-(2-methyl-4-pyridinyl)aniline;N-[3-methoxy-4-(2-methyl-4-pyridinyl)phenyl]-8-methyl-7-[2-(trifluoromethyl)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 158044675
2-methyl-4-[2-[2-(trifluoromethyl)phenoxy]ethoxy]pyridine
CID 100672590
1-methyl-3-[2-(trifluoromethyl)phenyl]piperidine
CID 59253116
(7S)-7-methyl-3-(2-(111C)methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 159932786

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine?
The IUPAC name of 2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine (CID 175208732) is 2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine.
What is the SMILES notation for 2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine?
The canonical SMILES for 2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine is Cc1cc(-c2ccsc2[C@H]2CN(C)C[C@@H]2c2ccccc2C(F)(F)F)ccn1.
What is the InChIKey of 2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine?
The InChIKey is ZBBDUVLVDPILLW-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H21F3N2S/c1-14-11-15(7-9-26-14)16-8-10-28-21(16)19-13-27(2)12-18(19)17-5-3-4-6-20(17)22(23,24)25/h3-11,18-19H,12-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine?
2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine has a molecular weight of 402.49 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[(3R,4S)-1-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]thiophen-3-yl]pyridine is sourced from PubChem (CID 175208732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).