3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide

C30H41F2N3O3S — CID 138547190

IUPAC3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide
SMILESCCCS(=O)N1CCNCC1CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)C1CCOC(C)C1
InChIInChI=1S/C30H41F2N3O3S/c1-3-17-39(37)35-15-14-33-20-25(35)11-12-26-28(32)5-4-6-29(26)34-30(36)19-27(22-7-9-24(31)10-8-22)23-13-16-38-21(2)18-23/h4-10,21,23,25,27,33H,3,11-20H2,1-2H3,(H,34,36)
InChIKeyGLJRZTVGMVMVNX-UHFFFAOYSA-N
MW561.74 g/mol
LogP5.17
Rot. Bonds11

About 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide

3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide (PubChem CID 138547190) has the molecular formula C30H41F2N3O3S and a molecular weight of 561.74 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide
PubChem CID138547190
Molecular FormulaC30H41F2N3O3S
Molecular Weight561.74 g/mol
Exact Mass561.28
IUPAC Name3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide
SMILESCCCS(=O)N1CCNCC1CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)C1CCOC(C)C1
InChIInChI=1S/C30H41F2N3O3S/c1-3-17-39(37)35-15-14-33-20-25(35)11-12-26-28(32)5-4-6-29(26)34-30(36)19-27(22-7-9-24(31)10-8-22)23-13-16-38-21(2)18-23/h4-10,21,23,25,27,33H,3,11-20H2,1-2H3,(H,34,36)
InChIKeyGLJRZTVGMVMVNX-UHFFFAOYSA-N
XLogP5.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide
CID 144917282
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide
CID 138547206
3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide
CID 138547286
3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
CID 138547249
3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide
CID 138546979
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(3-methoxycyclobutyl)propanamide
CID 144917382
3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
CID 138547319
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-[(6R)-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]phenyl]-3-(oxan-2-yl)propanamide
CID 138547207
N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123995733
3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]propanamide
CID 123340920
(3S)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2R,6S)-6-methylmorpholin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 118356527
3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[(2S)-1-(4-methylphenyl)sulfinylaziridin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 144785925

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide (CID 138547190) is 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide is CCCS(=O)N1CCNCC1CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)C1CCOC(C)C1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide?
The InChIKey is GLJRZTVGMVMVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N3O3S/c1-3-17-39(37)35-15-14-33-20-25(35)11-12-26-28(32)5-4-6-29(26)34-30(36)19-27(22-7-9-24(31)10-8-22)23-13-16-38-21(2)18-23/h4-10,21,23,25,27,33H,3,11-20H2,1-2H3,(H,34,36).
What are the key properties of 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide?
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide has a molecular weight of 561.74 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide is sourced from PubChem (CID 138547190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).