CID 178102179

C55H69ClF3N7O6S3Y-2 — CID 178102179

IUPAC—
SMILESNS(=O)[O-].O=C(c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC4(CCN(CC5CC[N-]CC5)CC4)C3)CC2)cc1)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(OOSC(F)(F)F)c1.[Y]
InChIInChI=1S/C55H67ClF3N6O4S2.H3NO2S.Y/c56-46-11-6-42(7-12-46)50-16-20-54(21-26-63(27-22-54)38-41-17-23-60-24-18-41)37-45(50)39-64-28-30-65(31-29-64)48-13-8-43(9-14-48)53(66)44-10-15-51(52(36-44)68-69-71-55(57,58)59)61-47(19-25-62-32-34-67-35-33-62)40-70-49-4-2-1-3-5-49;1-4(2)3;/h1-15,36,41,47,61H,16-35,37-40H2;1H2,(H,2,3);/q-1;;/p-1
InChIKeyNKHAUVPPJHOVKT-UHFFFAOYSA-M
MW1201.75 g/mol
LogP10.71
Rot. Bonds19

About CID 178102179

CID 178102179 (PubChem CID 178102179) has the molecular formula C55H69ClF3N7O6S3Y-2 and a molecular weight of 1201.75 g/mol.

Molecular Properties

Compound NameCID 178102179
PubChem CID178102179
Molecular FormulaC55H69ClF3N7O6S3Y-2
Molecular Weight1201.75 g/mol
Exact Mass1200.32
IUPAC Name—
SMILESNS(=O)[O-].O=C(c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC4(CCN(CC5CC[N-]CC5)CC4)C3)CC2)cc1)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(OOSC(F)(F)F)c1.[Y]
InChIInChI=1S/C55H67ClF3N6O4S2.H3NO2S.Y/c56-46-11-6-42(7-12-46)50-16-20-54(21-26-63(27-22-54)38-41-17-23-60-24-18-41)37-45(50)39-64-28-30-65(31-29-64)48-13-8-43(9-14-48)53(66)44-10-15-51(52(36-44)68-69-71-55(57,58)59)61-47(19-25-62-32-34-67-35-33-62)40-70-49-4-2-1-3-5-49;1-4(2)3;/h1-15,36,41,47,61H,16-35,37-40H2;1H2,(H,2,3);/q-1;;/p-1
InChIKeyNKHAUVPPJHOVKT-UHFFFAOYSA-M
XLogP10.71
TPSA150.00 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.75
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[[9-(4-chlorophenyl)-3-(piperidin-4-ylmethyl)-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]phenyl]-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone
CID 178102180
[4-[4-[[7-(4-chlorophenyl)-2-(piperidin-4-ylmethyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]-[4-[[4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]methanone
CID 178102113
N-[4-[[4-(1,4-azaphosphinan-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfanylperoxy)phenyl]sulfanyl-4-[4-[[2-(4-chlorophenyl)-5-[[3-(5-formamido-5-oxopentan-2-yl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
CID 177140700
4-[[4-[4-[[7-(4-chlorophenyl)-2-azaspiro[3.5]non-6-en-6-yl]methyl]piperazin-1-yl]phenyl]methyl]-N-(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 178102101
N-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]methyl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 121483249
[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]-[3-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-4-(trifluoromethylsulfonyl)phenyl]sulfonylazanium
CID 156727246
4-[4-[[5-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-(4-chlorophenyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]methyl]benzamide
CID 165091198
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(diethoxyphosphanylmethyl)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfinylbenzamide
CID 145331278
1-[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[[(2R)-4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone;methane
CID 158055750
4-[4-[[(5R)-2-(4-chlorophenyl)-5-formyl-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,4-oxazepan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 171508862
tert-butyl N-[[(1S)-4-(4-chlorophenyl)-1-methyl-3-[[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperazin-1-yl]methyl]cyclohex-3-en-1-yl]methyl]carbamate
CID 164780932
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 77220758

Frequently Asked Questions

What is the IUPAC name of CID 178102179?
The IUPAC name of CID 178102179 (CID 178102179) is not available.
What is the SMILES notation for CID 178102179?
The canonical SMILES for CID 178102179 is NS(=O)[O-].O=C(c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC4(CCN(CC5CC[N-]CC5)CC4)C3)CC2)cc1)c1ccc(NC(CCN2CCOCC2)CSc2ccccc2)c(OOSC(F)(F)F)c1.[Y].
What is the InChIKey of CID 178102179?
The InChIKey is NKHAUVPPJHOVKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H67ClF3N6O4S2.H3NO2S.Y/c56-46-11-6-42(7-12-46)50-16-20-54(21-26-63(27-22-54)38-41-17-23-60-24-18-41)37-45(50)39-64-28-30-65(31-29-64)48-13-8-43(9-14-48)53(66)44-10-15-51(52(36-44)68-69-71-55(57,58)59)61-47(19-25-62-32-34-67-35-33-62)40-70-49-4-2-1-3-5-49;1-4(2)3;/h1-15,36,41,47,61H,16-35,37-40H2;1H2,(H,2,3);/q-1;;/p-1.
What are the key properties of CID 178102179?
CID 178102179 has a molecular weight of 1201.75 g/mol, XLogP of 10.71, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178102179 is sourced from PubChem (CID 178102179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).