(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

C35H35F4N3O4S — CID 154927149

IUPAC(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2C(CCc3c(F)cccc3NC(=O)C[C@@H](c3ccc(F)cc3)c3cc(F)cc(F)c3)CNC[C@H]2C)cc1
InChIInChI=1S/C35H35F4N3O4S/c1-22-20-40-21-28(42(22)47(44,45)30-13-11-29(46-2)12-14-30)10-15-31-33(39)4-3-5-34(31)41-35(43)19-32(23-6-8-25(36)9-7-23)24-16-26(37)18-27(38)17-24/h3-9,11-14,16-18,22,28,32,40H,10,15,19-21H2,1-2H3,(H,41,43)/t22-,28?,32+/m1/s1
InChIKeyNRZSIOSGDLIART-ZFUCWSFSSA-N
MW669.74 g/mol
LogP6.40
Rot. Bonds11

About (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide

(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (PubChem CID 154927149) has the molecular formula C35H35F4N3O4S and a molecular weight of 669.74 g/mol. Its IUPAC name is (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
PubChem CID154927149
Molecular FormulaC35H35F4N3O4S
Molecular Weight669.74 g/mol
Exact Mass669.23
IUPAC Name(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
SMILESCOc1ccc(S(=O)(=O)N2C(CCc3c(F)cccc3NC(=O)C[C@@H](c3ccc(F)cc3)c3cc(F)cc(F)c3)CNC[C@H]2C)cc1
InChIInChI=1S/C35H35F4N3O4S/c1-22-20-40-21-28(42(22)47(44,45)30-13-11-29(46-2)12-14-30)10-15-31-33(39)4-3-5-34(31)41-35(43)19-32(23-6-8-25(36)9-7-23)24-16-26(37)18-27(38)17-24/h3-9,11-14,16-18,22,28,32,40H,10,15,19-21H2,1-2H3,(H,41,43)/t22-,28?,32+/m1/s1
InChIKeyNRZSIOSGDLIART-ZFUCWSFSSA-N
XLogP6.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123737433
N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123832138
(3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one
CID 146748569
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 161131173
(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 118356527
methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 123752922
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[3-fluoro-2-[3-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]phenyl]-4-(4-fluorophenyl)butanamide
CID 144785918
N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
CID 123921807
(2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide
CID 121377930
methyl N-[(2S,3R)-1-[2-[2-[(6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(3,5-difluorophenyl)-3-(oxan-4-yl)-1-oxopropan-2-yl]carbamate
CID 154927765
3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
CID 144785971
methyl N-[1-(3,5-difluorophenyl)-3-[3-fluoro-2-[2-(6-methyl-1-methylsulfonylpiperazin-2-yl)ethyl]anilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]-N-methylcarbamate
CID 123152904

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide (CID 154927149) is (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is COc1ccc(S(=O)(=O)N2C(CCc3c(F)cccc3NC(=O)C[C@@H](c3ccc(F)cc3)c3cc(F)cc(F)c3)CNC[C@H]2C)cc1.
What is the InChIKey of (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is NRZSIOSGDLIART-ZFUCWSFSSA-N. The full InChI is InChI=1S/C35H35F4N3O4S/c1-22-20-40-21-28(42(22)47(44,45)30-13-11-29(46-2)12-14-30)10-15-31-33(39)4-3-5-34(31)41-35(43)19-32(23-6-8-25(36)9-7-23)24-16-26(37)18-27(38)17-24/h3-9,11-14,16-18,22,28,32,40H,10,15,19-21H2,1-2H3,(H,41,43)/t22-,28?,32+/m1/s1.
What are the key properties of (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide?
(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 669.74 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 154927149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).