N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide

C31H33F6N5O6S — CID 170692172

IUPACN-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide
SMILESO=C(NC1CC1)N1CCC(O)([C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C31H33F6N5O6S/c32-19-11-15(12-20(33)23(19)34)21-13-42(40-39-21)24-25(44)22(14-43)48-28(26(24)45)49-27(17-3-1-2-4-18(17)31(35,36)37)30(47)7-9-41(10-8-30)29(46)38-16-5-6-16/h1-4,11-13,16,22,24-28,43-45,47H,5-10,14H2,(H,38,46)/t22-,24+,25+,26-,27+,28+/m1/s1
InChIKeyPPSXGSYDVGESNG-QPGYYNCLSA-N
MW717.69 g/mol
LogP3.53
Rot. Bonds8

About N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide

N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 170692172) has the molecular formula C31H33F6N5O6S and a molecular weight of 717.69 g/mol. Its IUPAC name is N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide
PubChem CID170692172
Molecular FormulaC31H33F6N5O6S
Molecular Weight717.69 g/mol
Exact Mass717.21
IUPAC NameN-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide
SMILESO=C(NC1CC1)N1CCC(O)([C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C31H33F6N5O6S/c32-19-11-15(12-20(33)23(19)34)21-13-42(40-39-21)24-25(44)22(14-43)48-28(26(24)45)49-27(17-3-1-2-4-18(17)31(35,36)37)30(47)7-9-41(10-8-30)29(46)38-16-5-6-16/h1-4,11-13,16,22,24-28,43-45,47H,5-10,14H2,(H,38,46)/t22-,24+,25+,26-,27+,28+/m1/s1
InChIKeyPPSXGSYDVGESNG-QPGYYNCLSA-N
XLogP3.53
TPSA153.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.69
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide (CID 170692172) is N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide is O=C(NC1CC1)N1CCC(O)([C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is PPSXGSYDVGESNG-QPGYYNCLSA-N. The full InChI is InChI=1S/C31H33F6N5O6S/c32-19-11-15(12-20(33)23(19)34)21-13-42(40-39-21)24-25(44)22(14-43)48-28(26(24)45)49-27(17-3-1-2-4-18(17)31(35,36)37)30(47)7-9-41(10-8-30)29(46)38-16-5-6-16/h1-4,11-13,16,22,24-28,43-45,47H,5-10,14H2,(H,38,46)/t22-,24+,25+,26-,27+,28+/m1/s1.
What are the key properties of N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide?
N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 717.69 g/mol, XLogP of 3.53, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(S)-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-[2-(trifluoromethyl)phenyl]methyl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 170692172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).