N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide

C34H37F3N4O4S — CID 99650000

IUPACN-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCCCC2)c(OC)c1
InChIInChI=1S/C34H37F3N4O4S/c1-44-26-15-16-27(29(19-26)45-2)38-31(43)33(17-7-4-8-18-33)41(20-23-11-13-25(14-12-23)34(35,36)37)30(42)22-40-21-28(39-32(40)46)24-9-5-3-6-10-24/h3,5-6,9-16,19,28H,4,7-8,17-18,20-22H2,1-2H3,(H,38,43)(H,39,46)/t28-/m1/s1
InChIKeyKIFNDISABQEADM-MUUNZHRXSA-N
MW654.76 g/mol
LogP6.32
Rot. Bonds10

About N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide

N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide (PubChem CID 99650000) has the molecular formula C34H37F3N4O4S and a molecular weight of 654.76 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
PubChem CID99650000
Molecular FormulaC34H37F3N4O4S
Molecular Weight654.76 g/mol
Exact Mass654.25
IUPAC NameN-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCCCC2)c(OC)c1
InChIInChI=1S/C34H37F3N4O4S/c1-44-26-15-16-27(29(19-26)45-2)38-31(43)33(17-7-4-8-18-33)41(20-23-11-13-25(14-12-23)34(35,36)37)30(42)22-40-21-28(39-32(40)46)24-9-5-3-6-10-24/h3,5-6,9-16,19,28H,4,7-8,17-18,20-22H2,1-2H3,(H,38,43)(H,39,46)/t28-/m1/s1
InChIKeyKIFNDISABQEADM-MUUNZHRXSA-N
XLogP6.32
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
CID 98203397
N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]thiane-4-carboxamide
CID 98203384
N-(2,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methyl-[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-1-methylpiperidine-4-carboxamide
CID 98203392
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821188
N-(2,4-dimethoxyphenyl)-1-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide
CID 99693049
(2S,4aR,9aS)-N-(2,4-dimethoxyphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 99650047
N-(2,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]cyclopentane-1-carboxamide
CID 43821096
1-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,4-dimethoxyphenyl)cyclohexane-1-carboxamide
CID 43821714
N-(2,4-dimethoxyphenyl)-1-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]cyclohexane-1-carboxamide
CID 43821731
(2R,4aR,9aS)-2-[benzyl-(2-phenylacetyl)amino]-N-(2,4-dimethoxyphenyl)-3,4,4a,9,9a,10-hexahydro-1H-anthracene-2-carboxamide
CID 98456053
1-[furan-2-ylmethyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-N-(4-morpholin-4-ylphenyl)cyclohexane-1-carboxamide
CID 5215214
N-[4-(dimethylamino)phenyl]-4-[(2-fluorophenyl)methyl-[2-(4-phenyl-2-sulfanylideneimidazolidin-1-yl)acetyl]amino]-1-methylpiperidine-4-carboxamide
CID 4164903

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide (CID 99650000) is N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCCCC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?
The InChIKey is KIFNDISABQEADM-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H37F3N4O4S/c1-44-26-15-16-27(29(19-26)45-2)38-31(43)33(17-7-4-8-18-33)41(20-23-11-13-25(14-12-23)34(35,36)37)30(42)22-40-21-28(39-32(40)46)24-9-5-3-6-10-24/h3,5-6,9-16,19,28H,4,7-8,17-18,20-22H2,1-2H3,(H,38,43)(H,39,46)/t28-/m1/s1.
What are the key properties of N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide?
N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide has a molecular weight of 654.76 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-1-[[2-[(4S)-4-phenyl-2-sulfanylideneimidazolidin-1-yl]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 99650000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).