(2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C27H28F3N5O5S — CID 6707367

IUPAC(2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H](CSc3ncn[nH]3)C[C@@H](c3ccc(CO)cc3)O2)cc1)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C27H28F3N5O5S/c28-27(29,30)25(38)35-11-1-2-21(35)23(37)33-19-9-7-18(8-10-19)24-39-20(14-41-26-31-15-32-34-26)12-22(40-24)17-5-3-16(13-36)4-6-17/h3-10,15,20-22,24,36H,1-2,11-14H2,(H,33,37)(H,31,32,34)/t20-,21+,22+,24+/m1/s1
InChIKeyILHYWUUSBLBWHM-VCHRRKICSA-N
MW591.61 g/mol
LogP4.13
Rot. Bonds8

About (2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6707367) has the molecular formula C27H28F3N5O5S and a molecular weight of 591.61 g/mol. Its IUPAC name is (2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID6707367
Molecular FormulaC27H28F3N5O5S
Molecular Weight591.61 g/mol
Exact Mass591.18
IUPAC Name(2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc([C@H]2O[C@@H](CSc3ncn[nH]3)C[C@@H](c3ccc(CO)cc3)O2)cc1)[C@@H]1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C27H28F3N5O5S/c28-27(29,30)25(38)35-11-1-2-21(35)23(37)33-19-9-7-18(8-10-19)24-39-20(14-41-26-31-15-32-34-26)12-22(40-24)17-5-3-16(13-36)4-6-17/h3-10,15,20-22,24,36H,1-2,11-14H2,(H,33,37)(H,31,32,34)/t20-,21+,22+,24+/m1/s1
InChIKeyILHYWUUSBLBWHM-VCHRRKICSA-N
XLogP4.13
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.61
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[4-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 4047522
(2S)-N-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6707472
(2S)-N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6694010
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 4616754
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 3570449
(2S)-N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6702253
N-[4-[4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 4229773
N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 6707363
(2S)-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6699418
N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6676227
(2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6707807
2-[[6-[4-(hydroxymethyl)phenyl]-2-[3-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 5177152

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6707367) is (2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc([C@H]2O[C@@H](CSc3ncn[nH]3)C[C@@H](c3ccc(CO)cc3)O2)cc1)[C@@H]1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is ILHYWUUSBLBWHM-VCHRRKICSA-N. The full InChI is InChI=1S/C27H28F3N5O5S/c28-27(29,30)25(38)35-11-1-2-21(35)23(37)33-19-9-7-18(8-10-19)24-39-20(14-41-26-31-15-32-34-26)12-22(40-24)17-5-3-16(13-36)4-6-17/h3-10,15,20-22,24,36H,1-2,11-14H2,(H,33,37)(H,31,32,34)/t20-,21+,22+,24+/m1/s1.
What are the key properties of (2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 591.61 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6707367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).