1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

C37H47F3N4O10S — CID 129241737

IUPAC1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCN(CCCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1ccc(C(F)(F)F)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C37H47F3N4O10S/c1-44(17-5-4-15-42-35(50)43-20-30(46)33(48)34(49)31(47)21-45)55(51,52)25-10-11-28(37(38,39)40)23(18-25)22-53-36(13-14-36)29-19-41-16-12-26(29)27-6-2-3-7-32(27)54-24-8-9-24/h2-3,6-7,10-12,16,18-19,24,30-31,33-34,45-49H,4-5,8-9,13-15,17,20-22H2,1H3,(H2,42,43,50)/t30-,31+,33+,34+/m0/s1
InChIKeyNYIDHYBPCBPODT-WVBWOMQXSA-N
MW796.86 g/mol
LogP2.65
Rot. Bonds20

About 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 129241737) has the molecular formula C37H47F3N4O10S and a molecular weight of 796.86 g/mol. Its IUPAC name is 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

Compound Name1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
PubChem CID129241737
Molecular FormulaC37H47F3N4O10S
Molecular Weight796.86 g/mol
Exact Mass796.30
IUPAC Name1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESCN(CCCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1ccc(C(F)(F)F)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C37H47F3N4O10S/c1-44(17-5-4-15-42-35(50)43-20-30(46)33(48)34(49)31(47)21-45)55(51,52)25-10-11-28(37(38,39)40)23(18-25)22-53-36(13-14-36)29-19-41-16-12-26(29)27-6-2-3-7-32(27)54-24-8-9-24/h2-3,6-7,10-12,16,18-19,24,30-31,33-34,45-49H,4-5,8-9,13-15,17,20-22H2,1H3,(H2,42,43,50)/t30-,31+,33+,34+/m0/s1
InChIKeyNYIDHYBPCBPODT-WVBWOMQXSA-N
XLogP2.65
TPSA211.01 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.86
LogP ≤ 52.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The IUPAC name of 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 129241737) is 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.
What is the SMILES notation for 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The canonical SMILES for 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is CN(CCCCNC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1ccc(C(F)(F)F)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The InChIKey is NYIDHYBPCBPODT-WVBWOMQXSA-N. The full InChI is InChI=1S/C37H47F3N4O10S/c1-44(17-5-4-15-42-35(50)43-20-30(46)33(48)34(49)31(47)21-45)55(51,52)25-10-11-28(37(38,39)40)23(18-25)22-53-36(13-14-36)29-19-41-16-12-26(29)27-6-2-3-7-32(27)54-24-8-9-24/h2-3,6-7,10-12,16,18-19,24,30-31,33-34,45-49H,4-5,8-9,13-15,17,20-22H2,1H3,(H2,42,43,50)/t30-,31+,33+,34+/m0/s1.
What are the key properties of 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 796.86 g/mol, XLogP of 2.65, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 129241737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).