2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide

C29H29F4N3O2S — CID 18364882

IUPAC2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide
SMILESO=C(c1ccccc1NC(=O)C(F)(F)F)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C29H29F4N3O2S/c30-23-7-5-19(6-8-23)20-9-12-35(13-10-20)15-22-16-36(17-25(22)21-11-14-39-18-21)27(37)24-3-1-2-4-26(24)34-28(38)29(31,32)33/h1-8,11,14,18,20,22,25H,9-10,12-13,15-17H2,(H,34,38)
InChIKeyKBBMGUYCNCUDSU-UHFFFAOYSA-N
MW559.63 g/mol
LogP6.12
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide

2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide (PubChem CID 18364882) has the molecular formula C29H29F4N3O2S and a molecular weight of 559.63 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide
PubChem CID18364882
Molecular FormulaC29H29F4N3O2S
Molecular Weight559.63 g/mol
Exact Mass559.19
IUPAC Name2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide
SMILESO=C(c1ccccc1NC(=O)C(F)(F)F)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1
InChIInChI=1S/C29H29F4N3O2S/c30-23-7-5-19(6-8-23)20-9-12-35(13-10-20)15-22-16-36(17-25(22)21-11-14-39-18-21)27(37)24-3-1-2-4-26(24)34-28(38)29(31,32)33/h1-8,11,14,18,20,22,25H,9-10,12-13,15-17H2,(H,34,38)
InChIKeyKBBMGUYCNCUDSU-UHFFFAOYSA-N
XLogP6.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-2-methylphenyl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 18364808
[(4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-quinolin-8-ylmethanone
CID 142015454
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1-methylbenzimidazol-4-yl)methanone
CID 18364757
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 18364847
naphthalen-1-yl-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694266
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-(2-methylnaphthalen-1-yl)methanone
CID 20694424
(4,5-dichloro-1,2-thiazol-3-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 20694473
[(3R,4R)-3-[[4-(3,4-difluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 142015424
3-[7-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]indol-1-yl]propanamide
CID 20694462
2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid
CID 20694255
(2,3-dimethylphenyl)-[(3R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 147773860
(6,7-difluoro-1,3-benzodioxol-5-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 18364753

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide (CID 18364882) is 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide is O=C(c1ccccc1NC(=O)C(F)(F)F)N1CC(CN2CCC(c3ccc(F)cc3)CC2)C(c2ccsc2)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide?
The InChIKey is KBBMGUYCNCUDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N3O2S/c30-23-7-5-19(6-8-23)20-9-12-35(13-10-20)15-22-16-36(17-25(22)21-11-14-39-18-21)27(37)24-3-1-2-4-26(24)34-28(38)29(31,32)33/h1-8,11,14,18,20,22,25H,9-10,12-13,15-17H2,(H,34,38).
What are the key properties of 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide?
2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide has a molecular weight of 559.63 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 18364882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).