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

C30H41F2N3O3S — CID 138547286

IUPAC3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide
SMILESCCCS(=O)(=O)N1CCNCC1CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C30H41F2N3O3S/c1-2-19-39(37,38)35-18-17-33-21-25(35)15-16-26-28(32)9-6-10-29(26)34-30(36)20-27(22-7-4-3-5-8-22)23-11-13-24(31)14-12-23/h6,9-14,22,25,27,33H,2-5,7-8,15-21H2,1H3,(H,34,36)
InChIKeyFHKIMUVLCLOSEQ-UHFFFAOYSA-N
MW561.74 g/mol
LogP5.60
Rot. Bonds11

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

3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide (PubChem CID 138547286) has the molecular formula C30H41F2N3O3S and a molecular weight of 561.74 g/mol. Its IUPAC name is 3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide
PubChem CID138547286
Molecular FormulaC30H41F2N3O3S
Molecular Weight561.74 g/mol
Exact Mass561.28
IUPAC Name3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide
SMILESCCCS(=O)(=O)N1CCNCC1CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C30H41F2N3O3S/c1-2-19-39(37,38)35-18-17-33-21-25(35)15-16-26-28(32)9-6-10-29(26)34-30(36)20-27(22-7-4-3-5-8-22)23-11-13-24(31)14-12-23/h6,9-14,22,25,27,33H,2-5,7-8,15-21H2,1H3,(H,34,36)
InChIKeyFHKIMUVLCLOSEQ-UHFFFAOYSA-N
XLogP5.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(1-propylsulfanylpiperazin-2-yl)ethyl]phenyl]-3-(oxan-3-yl)propanamide
CID 138547206
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-(2-methyloxan-4-yl)propanamide
CID 138547190
N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123995733
3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-propylsulfanylpiperazin-2-yl]ethyl]-3-pyridinyl]-3-(oxan-4-yl)propanamide
CID 138547249
N-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide;methyl carbamate
CID 144781481
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
(3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
CID 154927213
3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfinylpiperazin-2-yl)ethyl]phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanamide
CID 144917282
N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123832138
2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123743419
(2S,3S)-2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(5-methylfuran-2-yl)sulfonylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 121377741

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide?
The IUPAC name of 3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide (CID 138547286) is 3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide.
What is the SMILES notation for 3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide?
The canonical SMILES for 3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide is CCCS(=O)(=O)N1CCNCC1CCc1c(F)cccc1NC(=O)CC(c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide?
The InChIKey is FHKIMUVLCLOSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F2N3O3S/c1-2-19-39(37,38)35-18-17-33-21-25(35)15-16-26-28(32)9-6-10-29(26)34-30(36)20-27(22-7-4-3-5-8-22)23-11-13-24(31)14-12-23/h6,9-14,22,25,27,33H,2-5,7-8,15-21H2,1H3,(H,34,36).
What are the key properties of 3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide?
3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide has a molecular weight of 561.74 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide is sourced from PubChem (CID 138547286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).