(2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C33H33F3N4O5 — CID 6704342

IUPAC(2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@@H](Cn2cnc3ccccc32)O[C@@H](c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C33H33F3N4O5/c1-20-28(17-39-19-37-25-5-2-3-6-26(25)39)44-31(45-29(20)22-10-8-21(18-41)9-11-22)23-12-14-24(15-13-23)38-30(42)27-7-4-16-40(27)32(43)33(34,35)36/h2-3,5-6,8-15,19-20,27-29,31,41H,4,7,16-18H2,1H3,(H,38,42)/t20-,27-,28+,29+,31+/m0/s1
InChIKeyCCLCHMQZEQOKCE-RVPANLOTSA-N
MW622.64 g/mol
LogP5.51
Rot. Bonds7

About (2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 6704342) has the molecular formula C33H33F3N4O5 and a molecular weight of 622.64 g/mol. Its IUPAC name is (2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID6704342
Molecular FormulaC33H33F3N4O5
Molecular Weight622.64 g/mol
Exact Mass622.24
IUPAC Name(2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESC[C@H]1[C@@H](Cn2cnc3ccccc32)O[C@@H](c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C33H33F3N4O5/c1-20-28(17-39-19-37-25-5-2-3-6-26(25)39)44-31(45-29(20)22-10-8-21(18-41)9-11-22)23-12-14-24(15-13-23)38-30(42)27-7-4-16-40(27)32(43)33(34,35)36/h2-3,5-6,8-15,19-20,27-29,31,41H,4,7,16-18H2,1H3,(H,38,42)/t20-,27-,28+,29+,31+/m0/s1
InChIKeyCCLCHMQZEQOKCE-RVPANLOTSA-N
XLogP5.51
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-N-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6705442
(2S)-N-[4-[(2R,4R,5S,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6705574
(2S)-N-[4-[(2S,4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6704034
(2S)-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6704166
(2S)-N-[4-[(2S,4S,5R,6R)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6704364
(2S)-N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6704254
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 3643443
N-[[2-[4-[4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 3605821
N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 4690052
N-[4-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6705440
N-[3-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 3514566
(2S)-N-[3-[(2R,4R,5S,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 6687389

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 6704342) is (2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is C[C@H]1[C@@H](Cn2cnc3ccccc32)O[C@@H](c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of (2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is CCLCHMQZEQOKCE-RVPANLOTSA-N. The full InChI is InChI=1S/C33H33F3N4O5/c1-20-28(17-39-19-37-25-5-2-3-6-26(25)39)44-31(45-29(20)22-10-8-21(18-41)9-11-22)23-12-14-24(15-13-23)38-30(42)27-7-4-16-40(27)32(43)33(34,35)36/h2-3,5-6,8-15,19-20,27-29,31,41H,4,7,16-18H2,1H3,(H,38,42)/t20-,27-,28+,29+,31+/m0/s1.
What are the key properties of (2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 622.64 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2S,4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 6704342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).