[4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone

C71H96F2N6O4S2 — CID 142987459

IUPAC[4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
SMILESCCCOc1ccsc1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(-c4cc(C)cc(CC)c4)cc3)[C@H](C)C2)CC1.CCOC1=C(C(=O)N2CCC(N3CCN([C@@H](C)c4ccc(CCc5ccc(C(C)(F)F)cc5)cc4)[C@H](C)C3)CC2)SCC1
InChIInChI=1S/C36H49N3O2S.C35H47F2N3O2S/c1-7-20-41-33-13-21-42-34(33)35(40)37-16-14-36(6,15-17-37)38-18-19-39(27(4)25-38)28(5)30-9-11-31(12-10-30)32-23-26(3)22-29(8-2)24-32;1-5-42-32-18-23-43-33(32)34(41)38-19-16-31(17-20-38)39-21-22-40(25(2)24-39)26(3)29-12-8-27(9-13-29)6-7-28-10-14-30(15-11-28)35(4,36)37/h9-13,21-24,27-28H,7-8,14-20,25H2,1-6H3;8-15,25-26,31H,5-7,16-24H2,1-4H3/t27-,28+;25-,26+/m11/s1
InChIKeyHYZACGSVEAQZMU-WSYLGRCJSA-N
MW1199.72 g/mol
LogP14.86
Rot. Bonds19

About [4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone

[4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone (PubChem CID 142987459) has the molecular formula C71H96F2N6O4S2 and a molecular weight of 1199.72 g/mol. Its IUPAC name is [4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
PubChem CID142987459
Molecular FormulaC71H96F2N6O4S2
Molecular Weight1199.72 g/mol
Exact Mass1198.69
IUPAC Name[4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone
SMILESCCCOc1ccsc1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(-c4cc(C)cc(CC)c4)cc3)[C@H](C)C2)CC1.CCOC1=C(C(=O)N2CCC(N3CCN([C@@H](C)c4ccc(CCc5ccc(C(C)(F)F)cc5)cc4)[C@H](C)C3)CC2)SCC1
InChIInChI=1S/C36H49N3O2S.C35H47F2N3O2S/c1-7-20-41-33-13-21-42-34(33)35(40)37-16-14-36(6,15-17-37)38-18-19-39(27(4)25-38)28(5)30-9-11-31(12-10-30)32-23-26(3)22-29(8-2)24-32;1-5-42-32-18-23-43-33(32)34(41)38-19-16-31(17-20-38)39-21-22-40(25(2)24-39)26(3)29-12-8-27(9-13-29)6-7-28-10-14-30(15-11-28)35(4,36)37/h9-13,21-24,27-28H,7-8,14-20,25H2,1-6H3;8-15,25-26,31H,5-7,16-24H2,1-4H3/t27-,28+;25-,26+/m11/s1
InChIKeyHYZACGSVEAQZMU-WSYLGRCJSA-N
XLogP14.86
TPSA72.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.72
LogP ≤ 514.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The IUPAC name of [4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone (CID 142987459) is [4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone.
What is the SMILES notation for [4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The canonical SMILES for [4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone is CCCOc1ccsc1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccc(-c4cc(C)cc(CC)c4)cc3)[C@H](C)C2)CC1.CCOC1=C(C(=O)N2CCC(N3CCN([C@@H](C)c4ccc(CCc5ccc(C(C)(F)F)cc5)cc4)[C@H](C)C3)CC2)SCC1.
What is the InChIKey of [4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
The InChIKey is HYZACGSVEAQZMU-WSYLGRCJSA-N. The full InChI is InChI=1S/C36H49N3O2S.C35H47F2N3O2S/c1-7-20-41-33-13-21-42-34(33)35(40)37-16-14-36(6,15-17-37)38-18-19-39(27(4)25-38)28(5)30-9-11-31(12-10-30)32-23-26(3)22-29(8-2)24-32;1-5-42-32-18-23-43-33(32)34(41)38-19-16-31(17-20-38)39-21-22-40(25(2)24-39)26(3)29-12-8-27(9-13-29)6-7-28-10-14-30(15-11-28)35(4,36)37/h9-13,21-24,27-28H,7-8,14-20,25H2,1-6H3;8-15,25-26,31H,5-7,16-24H2,1-4H3/t27-,28+;25-,26+/m11/s1.
What are the key properties of [4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone?
[4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone has a molecular weight of 1199.72 g/mol, XLogP of 14.86, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-4-[(1S)-1-[4-[2-[4-(1,1-difluoroethyl)phenyl]ethyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(4-ethoxy-2,3-dihydrothiophen-5-yl)methanone;[4-[(3R)-4-[(1S)-1-[4-(3-ethyl-5-methylphenyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(3-propoxythiophen-2-yl)methanone is sourced from PubChem (CID 142987459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).