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

C34H42F3N3O2S — CID 11157808

IUPAC(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(CCc4ccc(C(F)(F)F)cc4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C34H42F3N3O2S/c1-4-42-31-17-22-43-32(31)33(41)38-18-15-30(16-19-38)39-20-21-40(24(2)23-39)25(3)28-11-7-26(8-12-28)5-6-27-9-13-29(14-10-27)34(35,36)37/h7-14,17,22,24-25,30H,4-6,15-16,18-21,23H2,1-3H3/t24-,25+/m1/s1
InChIKeyXCKDZNPBLOHXKX-RPBOFIJWSA-N
MW613.79 g/mol
LogP7.32
Rot. Bonds9

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

(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 11157808) has the molecular formula C34H42F3N3O2S and a molecular weight of 613.79 g/mol. Its IUPAC name is (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID11157808
Molecular FormulaC34H42F3N3O2S
Molecular Weight613.79 g/mol
Exact Mass613.29
IUPAC Name(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(CCc4ccc(C(F)(F)F)cc4)cc3)[C@H](C)C2)CC1
InChIInChI=1S/C34H42F3N3O2S/c1-4-42-31-17-22-43-32(31)33(41)38-18-15-30(16-19-38)39-20-21-40(24(2)23-39)25(3)28-11-7-26(8-12-28)5-6-27-9-13-29(14-10-27)34(35,36)37/h7-14,17,22,24-25,30H,4-6,15-16,18-21,23H2,1-3H3/t24-,25+/m1/s1
InChIKeyXCKDZNPBLOHXKX-RPBOFIJWSA-N
XLogP7.32
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.79
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 11157808) is (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone is CCOc1ccsc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(CCc4ccc(C(F)(F)F)cc4)cc3)[C@H](C)C2)CC1.
What is the InChIKey of (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is XCKDZNPBLOHXKX-RPBOFIJWSA-N. The full InChI is InChI=1S/C34H42F3N3O2S/c1-4-42-31-17-22-43-32(31)33(41)38-18-15-30(16-19-38)39-20-21-40(24(2)23-39)25(3)28-11-7-26(8-12-28)5-6-27-9-13-29(14-10-27)34(35,36)37/h7-14,17,22,24-25,30H,4-6,15-16,18-21,23H2,1-3H3/t24-,25+/m1/s1.
What are the key properties of (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone?
(3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 613.79 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxythiophen-2-yl)-[4-[(3R)-3-methyl-4-[(1S)-1-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 11157808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).