[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone

C35H44F3N3O2S — CID 11786938

IUPAC[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
SMILESCCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(CCc4ccc(C(F)(F)F)cc4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C35H44F3N3O2S/c1-4-22-43-32-17-23-44-33(32)34(42)39-18-15-31(16-19-39)40-20-21-41(25(2)24-40)26(3)29-11-7-27(8-12-29)5-6-28-9-13-30(14-10-28)35(36,37)38/h7-14,17,23,25-26,31H,4-6,15-16,18-22,24H2,1-3H3/t25-,26+/m1/s1
InChIKeyYBBUPXZZOZVQHH-FTJBHMTQSA-N
MW627.82 g/mol
LogP7.71
Rot. Bonds10

About [4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone

[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone (PubChem CID 11786938) has the molecular formula C35H44F3N3O2S and a molecular weight of 627.82 g/mol. Its IUPAC name is [4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
PubChem CID11786938
Molecular FormulaC35H44F3N3O2S
Molecular Weight627.82 g/mol
Exact Mass627.31
IUPAC Name[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
SMILESCCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(CCc4ccc(C(F)(F)F)cc4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C35H44F3N3O2S/c1-4-22-43-32-17-23-44-33(32)34(42)39-18-15-31(16-19-39)40-20-21-41(25(2)24-40)26(3)29-11-7-27(8-12-29)5-6-28-9-13-30(14-10-28)35(36,37)38/h7-14,17,23,25-26,31H,4-6,15-16,18-22,24H2,1-3H3/t25-,26+/m1/s1
InChIKeyYBBUPXZZOZVQHH-FTJBHMTQSA-N
XLogP7.71
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.82
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The IUPAC name of [4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone (CID 11786938) is [4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone.
What is the SMILES notation for [4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The canonical SMILES for [4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone is CCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(CCc4ccc(C(F)(F)F)cc4)cc3)[C@H](C)C2)CC1.
What is the InChIKey of [4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The InChIKey is YBBUPXZZOZVQHH-FTJBHMTQSA-N. The full InChI is InChI=1S/C35H44F3N3O2S/c1-4-22-43-32-17-23-44-33(32)34(42)39-18-15-31(16-19-39)40-20-21-41(25(2)24-40)26(3)29-11-7-27(8-12-29)5-6-28-9-13-30(14-10-28)35(36,37)38/h7-14,17,23,25-26,31H,4-6,15-16,18-22,24H2,1-3H3/t25-,26+/m1/s1.
What are the key properties of [4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone has a molecular weight of 627.82 g/mol, XLogP of 7.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]-(3-propoxythiophen-2-yl)methanone is sourced from PubChem (CID 11786938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).