(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one

C50H49ClF4N4O6 — CID 168959897

IUPAC(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](C(=O)N1CCC2(CC1)Oc1ccc(C#Cc3cnn(CCC#CCCOc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)c3)cc1O2)c1ccc(Cl)cc1
InChIInChI=1S/C50H49ClF4N4O6/c1-34(2)47(38-11-13-40(51)14-12-38)48(61)58-23-19-49(20-24-58)64-45-17-10-35(28-46(45)65-49)7-8-37-30-57-59(32-37)22-5-3-4-6-26-62-41-15-18-44(39(29-41)31-56-21-25-60)63-33-36-9-16-43(52)42(27-36)50(53,54)55/h9-18,27-30,32,34,47,56,60H,5-6,19-26,31,33H2,1-2H3/t47-/m0/s1
InChIKeyCLYFJEQZRURTPY-MFERNQICSA-N
MW913.41 g/mol
LogP9.15
Rot. Bonds15

About (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one

(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one (PubChem CID 168959897) has the molecular formula C50H49ClF4N4O6 and a molecular weight of 913.41 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
PubChem CID168959897
Molecular FormulaC50H49ClF4N4O6
Molecular Weight913.41 g/mol
Exact Mass912.33
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](C(=O)N1CCC2(CC1)Oc1ccc(C#Cc3cnn(CCC#CCCOc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)c3)cc1O2)c1ccc(Cl)cc1
InChIInChI=1S/C50H49ClF4N4O6/c1-34(2)47(38-11-13-40(51)14-12-38)48(61)58-23-19-49(20-24-58)64-45-17-10-35(28-46(45)65-49)7-8-37-30-57-59(32-37)22-5-3-4-6-26-62-41-15-18-44(39(29-41)31-56-21-25-60)63-33-36-9-16-43(52)42(27-36)50(53,54)55/h9-18,27-30,32,34,47,56,60H,5-6,19-26,31,33H2,1-2H3/t47-/m0/s1
InChIKeyCLYFJEQZRURTPY-MFERNQICSA-N
XLogP9.15
TPSA107.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.41
LogP ≤ 59.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one (CID 168959897) is (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one is CC(C)[C@H](C(=O)N1CCC2(CC1)Oc1ccc(C#Cc3cnn(CCC#CCCOc4ccc(OCc5ccc(F)c(C(F)(F)F)c5)c(CNCCO)c4)c3)cc1O2)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
The InChIKey is CLYFJEQZRURTPY-MFERNQICSA-N. The full InChI is InChI=1S/C50H49ClF4N4O6/c1-34(2)47(38-11-13-40(51)14-12-38)48(61)58-23-19-49(20-24-58)64-45-17-10-35(28-46(45)65-49)7-8-37-30-57-59(32-37)22-5-3-4-6-26-62-41-15-18-44(39(29-41)31-56-21-25-60)63-33-36-9-16-43(52)42(27-36)50(53,54)55/h9-18,27-30,32,34,47,56,60H,5-6,19-26,31,33H2,1-2H3/t47-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one?
(2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one has a molecular weight of 913.41 g/mol, XLogP of 9.15, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[5-[2-[1-[6-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]phenoxy]hex-3-ynyl]pyrazol-4-yl]ethynyl]spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl]-3-methylbutan-1-one is sourced from PubChem (CID 168959897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).