N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide

C37H35F8N3O6S — CID 166727876

IUPACN-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide
SMILESCOc1cc(C(O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1cc(C(F)(F)F)ccn1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C37H35F8N3O6S/c1-36(2,3)24-12-19(11-22(13-24)20-5-6-20)16-48(26-8-7-21(35(50)51)14-27(26)54-4)28(49)18-47(17-25-15-23(9-10-46-25)37(43,44)45)55(52,53)34-32(41)30(39)29(38)31(40)33(34)42/h7-15,20,35,50-51H,5-6,16-18H2,1-4H3
InChIKeyVBNAIZRHQLHVRL-UHFFFAOYSA-N
MW801.75 g/mol
LogP7.39
Rot. Bonds12

About N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide

N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide (PubChem CID 166727876) has the molecular formula C37H35F8N3O6S and a molecular weight of 801.75 g/mol. Its IUPAC name is N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide
PubChem CID166727876
Molecular FormulaC37H35F8N3O6S
Molecular Weight801.75 g/mol
Exact Mass801.21
IUPAC NameN-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide
SMILESCOc1cc(C(O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1cc(C(F)(F)F)ccn1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C37H35F8N3O6S/c1-36(2,3)24-12-19(11-22(13-24)20-5-6-20)16-48(26-8-7-21(35(50)51)14-27(26)54-4)28(49)18-47(17-25-15-23(9-10-46-25)37(43,44)45)55(52,53)34-32(41)30(39)29(38)31(40)33(34)42/h7-15,20,35,50-51H,5-6,16-18H2,1-4H3
InChIKeyVBNAIZRHQLHVRL-UHFFFAOYSA-N
XLogP7.39
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.75
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide?
The IUPAC name of N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide (CID 166727876) is N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide.
What is the SMILES notation for N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide?
The canonical SMILES for N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide is COc1cc(C(O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CN(Cc1cc(C(F)(F)F)ccn1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide?
The InChIKey is VBNAIZRHQLHVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F8N3O6S/c1-36(2,3)24-12-19(11-22(13-24)20-5-6-20)16-48(26-8-7-21(35(50)51)14-27(26)54-4)28(49)18-47(17-25-15-23(9-10-46-25)37(43,44)45)55(52,53)34-32(41)30(39)29(38)31(40)33(34)42/h7-15,20,35,50-51H,5-6,16-18H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide?
N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide has a molecular weight of 801.75 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-5-cyclopropylphenyl)methyl]-N-[4-(dihydroxymethyl)-2-methoxyphenyl]-2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-[[4-(trifluoromethyl)-2-pyridinyl]methyl]amino]acetamide is sourced from PubChem (CID 166727876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).